 Contents XV 
Contents 
III/42 Physics of Covered Solid Surfaces 
A: Adsorbed Layers on Surfaces Part 4: Adsorbed species on surfaces and adsorbate-induced surface core level shifts 
1 Introduction to physical and chemical properties of adlayer/substrate systems  
(H.P. BONZEL) ............................................................................................................................................ see subvolume III/42A1 

2 Characterization of adsorbate overlayers: measuring techniques  
(CH. WLL).................................................................................................................................................... see subvolume III/42A2 

3 Data: Adsorbate properties 
3.1 Adsorption of noble gases 
3.1.1 Noble gases on metals and semiconductors (P. ZEPPENFELD)...................see subvolume III/42A1 

3.1.2 Noble gases on graphite, lamellar halides, MgO and NaCl
 (M. BIENFAIT).............................................................................................................................................. see subvolume III/42A1 

3.2 Adsorption of alkali metals 
3.2.1 Alkali metals on metals (R.D.DIEHL,R.McGRATH).........................................see subvolume III/42A1 

3.2.2 Alkali metals on semiconductors (E.G. MICHEL, R. MIRANDA).....see subvolume III/42A1 
3.3 Adsorption of metals 
3.3.1 Metals on metals (H. BRUNE)......................................................................................................see subvolume III/42A1 

3.3.2 Metals on semiconductors  
 (V.G. LIFSHITS, K.OURA, A.A. SARANIN, A.V. ZOTOV)..................................see subvolume III/42A1 

3.4 Non-metallic atomic adsorbates on metals and semiconductors 
3.4.1 Chemisorbed hydrogen on metals and semiconductors 
 (K. CHRISTMANN).................................................................................................................................... see subvolume III/42A5 

3.4.2 Adsorption of C, N, and O on metal surfaces (H.OVER)............................................................................................2 
3.4.2.1 Introduction................................................................................................................................................................................................................ 2 
3.4.2.1.1 General remarks..................................................................................................................................................................................................... 2 
3.4.2.1.2 List of acronyms.................................................................................................................................................................................................... 2 
3.4.2.2 Oxygen adsorption on metal surfaces ............................................................................................................................................. 4 
3.4.2.2.1 The dissociative sticking coefficient of oxygen on metal surfaces and its dependence on the impact energy of the incident O2 molecule.............................................................................................................................13 
3.4.2.2.2 The heat of adsorption of chemisorbed oxygen overlayers on metal surfaces...................................18 
3.4.2.2.3 Oxygen-metal bond strength (ab initio calculations)....................................................................................................20 
3.4.2.2.5 Vibrational properties of chemisorbed oxygen...................................................................................................................30 
3.4.2.2.6 Local atomic oxygen-metal geometry.......................................................................................................................................... 33 
3.4.2.2.7 Ordered overlayers of chemisorbed oxygen and surface oxides on metal surfaces......................37 
3.4.2.2.8 Phase diagrams and phase transitions in the O-metal surface system.........................................................40 
3.4.2.3 Nitrogen adsorption on metal surfaces........................................................................................................................................ 41 
3.4.2.3.1 The dissociative sticking coefficient of nitrogen on metal surfaces..............................................................43 
3.4.2.3.2 The heat of adsorption of chemisorbed nitrogen overlayers on metal surfaces.................................44 
3.4.2.3.3 Nitrogen-metal bond strength (ab initio calculations).................................................................................................45 
3.4.2.3.4 Electronic properties of chemisorbed nitrogen on metal surfaces...................................................................46 
3.4.2.3.5 Vibrational properties of chemisorbed nitrogen atoms ..............................................................................................47 
3.4.2.3.6 Local atomic nitrogen-metal geometry....................................................................................................................................... 48 
3.4.2.3.7 Ordered overlayers of chemisorbed nitrogen atoms on metal surfaces .....................................................49 
XVI  Contents 
3.4.2.4 Carbon adsorption on metal surfaces............................................................................................................................................ 50 
3.4.2.4.1 Carbon-metal bond strength................................................................................................................................................................... 51 
3.4.2.4.2 Electronic properties of chemisorbed carbon on metal surfaces.......................................................................51 
3.4.2.4.3 Vibrational properties of chemisorbed carbon atoms...................................................................................................52 
3.4.2.4.4 Local atomic carbon-metal geometry........................................................................................................................................... 53 
3.4.2.4.5 Ordered overlayers of chemisorbed carbon atoms on metal surfaces..........................................................54 
3.4.2.5 References for 3.4.2........................................................................................................................................................................................ 55 
3.4.3 Halogens on metals and semiconductors (E.I. ALTMAN) ...............................see subvolume III/42A1 

3.4.4 Adsorption of S, P, As, Sb and Se on metals, alloys and semiconductors 
 (M. ENACHESCU, M. SALMERON)............................................................................................see subvolume III/42A3 

3.5 Surface segregation of atomic species 
 (H. VIEFHAUS, H.-J. GRABKE, CH. UEBING).................................................................see subvolume III/42A3 

3.6 Molecules on graphite, BN, MgO (except noble gases) 
3.6.1 Adsorption of molecules on MgO (J. SUZANNE) ....................................................see subvolume III/42A3 

3.6.2 Adsorption of molecular hydrogen isotopes on graphite and BN  
(H. WIECHERT)........................................................................................................................................... see subvolume III/42A3 

3.7 Molecular diatomic adsorbates on metals and semiconductors 3.7.1 CO and N2 adsorption on metal surfaces (A.FHLISCH,H.P.BONZEL).......................................74 
3.7.1.1 Introduction............................................................................................................................................................................................................. 75 
3.7.1.1.1 Thermodynamic properties...................................................................................................................................................................... 76 
3.7.1.1.2 Vibrational properties................................................................................................................................................................................... 77 
3.7.1.1.3 Geometric structure......................................................................................................................................................................................... 78 
3.7.1.1.4 Electronic structure and adsorption models...........................................................................................................................80 
3.7.1.1.5 Atom specific electronic structure and the allylic model of CO adsorption .........................................85 
3.7.1.2 CO adsorption on fcc metal surfaces............................................................................................................................................. 87 
3.7.1.3 CO adsorption on bcc metal surfaces ........................................................................................................................................102 
3.7.1.4 CO adsorption on hcp metal surfaces........................................................................................................................................110 
3.7.1.5 CO adsorption on simple cubic metal surfaces................................................................................................................120 
3.7.1.6 CO adsorbed on relevant binary systems, modelled by ultra-thin metal overlayers..................121 
3.7.1.7 Adsorption of N2 on metals .................................................................................................................................................................124 
3.7.1.8 Organization of the tables......................................................................................................................................................................135 
3.7.1.9 References.............................................................................................................................................................................................................202 
3.7.2 NO, CN, O2 on metals (W.A. BROWN).............................................................................see subvolume III/42A3 

3.7.3 Adsorption of diatomic molecules on alloy surfaces  
 (B. E. NIEUWENHUYS).........................................................................................................................see subvolume III/42A3 

3.8 Molecular polyatomic adsorbates on metals and semiconductors 
3.8.1 H2O and OH on metals (G. PIRUG) .......................................................................................see subvolume III/42A5 

3.8.2 H2O and OH on semiconductors (W. JAEGERMANN, T. MAYER) ................................................................226 
3.8.2.1 Introduction..........................................................................................................................................................................................................226 
3.8.2.2 Surface preparation ......................................................................................................................................................................................229 
3.8.2.3 Surface structure: relaxation and reconstruction............................................................................................................229 
3.8.2.4 Surface electronic structure and surface potentials .....................................................................................................230 
3.8.2.5 Methods of investigation........................................................................................................................................................................231 
3.8.2.6 Adsorption mode ............................................................................................................................................................................................232 
3.8.2.7 Thermodynamic data of adsorption.............................................................................................................................................234 
3.8.2.8 Kinetic data of adsorption/desorption, surface diffusion and surface reactions ............................234 
3.8.2.9 Local structure...................................................................................................................................................................................................236 
 Contents XVII 
3.8.2.10 Long range order ............................................................................................................................................................................................237 
3.8.2.11 Electronic properties...................................................................................................................................................................................238 
3.8.2.12 Core level lines.................................................................................................................................................................................................240 
3.8.2.13 Vibrational properties................................................................................................................................................................................241 
3.8.2.14 Figures for 3.8.2 ..............................................................................................................................................................................................275 
3.8.2.15 References for 3.8.2.....................................................................................................................................................................................296 
3.8.3 Adsorbate properties of NH3 and PF3 on metals and semiconductors  
 (E. HASSELBRINK)................................................................................................................................... see subvolume III/42A3 

3.8.4 CO2, NO2, SO2, OCS, N2O, O3 (B.E. KOEL) .............................................................see subvolume III/42A5 

3.8.5 Substituted hydrocarbons on metal surfaces  
 (W.T. TYSOE, D.R. MULLINS) ........................................................................... see subvolume III/42A3 

3.8.6 Linear hydrocarbons and CH4 on metals and semiconductors  
 (G.SOMORJAI,G.RUPPRECHTER)...........................................................................................see subvolume III/42A5 

3.8.7 Cyclic hydrocarbons (G. HELD, H.P. STEINRCK)........................................................................................................300 
3.8.7.1 List of symbols and abbreviations ................................................................................................................................................300 
3.8.7.2 Benzene (C6H6)................................................................................................................................................................................................301 
3.8.7.3 Cyclohexane (c-C6H12).............................................................................................................................................................................303 
3.8.7.4 Other saturated cyclic hydrocarbon molecules (cycloalkanes)........................................................................304 
3.8.7.4.1 Cyclopropane (c-C3H6).............................................................................................................................................................................304 
3.8.7.4.2 Cyclobutane (c-C4H8) ................................................................................................................................................................................304 
3.8.7.4.3 Cyclopentane (c-C5H10)...........................................................................................................................................................................305 
3.8.7.4.4 Cyclooctane (c-C8H16)...............................................................................................................................................................................305 
3.8.7.5 Non-saturated cyclic hydrocarbon molecules (other than benzene)...........................................................305 
3.8.7.5.1 Cyclopentene (c-C5H8) .............................................................................................................................................................................305 
3.8.7.5.2 Cyclopentadiene (c-C5H6).....................................................................................................................................................................305 
3.8.7.5.3 Cyclohexene (c-C6H10).............................................................................................................................................................................306 
3.8.7.5.4 Cyclohexadiene (c-C6H8).......................................................................................................................................................................306 
3.8.7.5.5 Cyclooctadiene (c-C8H12) and Cyclooctatetraene (c-C8H8)................................................................................306 
3.8.7.6 Ethylene Oxide (C2H4O).........................................................................................................................................................................306 
3.8.7.7 Pyridine (C6H5N)............................................................................................................................................................................................307 
3.8.7.8 List of Tables......................................................................................................................................................................................................308 
3.8.7.9 Tables for 3.8.7.................................................................................................................................................................................................309 
3.8.7.10 Figures for 3.8.7 ..............................................................................................................................................................................................354 
3.8.7.11 References for 3.8.7.....................................................................................................................................................................................362 
3.8.8 Oxygenated hydrocarbons on metals and semiconductors (J. VOHS) ... see subvolume III/42A3 
3.8.9 Halogen-substituted hydrocarbons on metals and semiconductors 
 (J. FIEBERG, J.W. WHITE) ................................................................................... see subvolume III/42A3 

3.8.10 Polyatomic chain-like hydrocarbons on metals and semiconductors (W. ECK).............................371 
3.8.10.1 Introduction..........................................................................................................................................................................................................371 
3.8.10.2 Physical and Chemical Properties.................................................................................................................................................371 
3.8.10.2.1 Structural data: Tilt and twist angles, packing and lattice structures ........................................................371 
3.8.10.2.2 Heat of formation and thermal stability...................................................................................................................................373 
3.8.10.2.3 Wettability.............................................................................................................................................................................................................374 
3.8.10.2.4 Anchor groups for SAMs on inorganic substrates.......................................................................................................374 
3.8.10.3 List of abbreviations....................................................................................................................................................................................374 
3.8.10.4 Tables.........................................................................................................................................................................................................................375 
3.8.10.5 References for 3.8.10.................................................................................................................................................................................380 
3.9 Adsorption on oxides (H.KUHLENBECK,H.J.FREUND)..................................see subvolume III/42A5 

3.11 Surface diffusion on metals, semiconductors, and insulators  
 (E.G. SEEBAUER, M.Y.L. JUNG) ...............................................................................................see subvolume III/42A1 

XVIII  Contents 
4 Data: Adsorbate-induced changes of substrate properties.............................see subvolume III/42A2 

4.1 Surface structure on metals and semiconductors  
 (M.A. VAN HOVE, K. HERMANN, P.R. WATSON) .................................................see subvolume III/42A2 

4.2 Electron work function of metals and semiconductors (K.JAKOBI)...see subvolume III/42A2 
4.3 Adsorbate induced surface core level shifts of metals (R. DENECKE, N. M.RTENSSON)....................................................................................................................................................388 
4.3.1 Introduction..........................................................................................................................................................................................................388 
4.3.2 Data section..........................................................................................................................................................................................................396 
4.3.2.1 Al(001)......................................................................................................................................................................................................................397 
4.3.2.2 Al(111)......................................................................................................................................................................................................................398 
4.3.2.3 Ni(100)......................................................................................................................................................................................................................398 
4.3.2.4 Mo(110)...................................................................................................................................................................................................................399 
4.3.2.5 Ru(0001).................................................................................................................................................................................................................399 
4.3.2.6 Ru (1010) ..............................................................................................................................................................................................................400 
4.3.2.7 Rh(100).....................................................................................................................................................................................................................401 
4.3.2.8 Rh(110).....................................................................................................................................................................................................................401 
4.3.2.9 Rh(111).....................................................................................................................................................................................................................401 
4.3.2.10 Stepped Rh surfaces ....................................................................................................................................................................................403 
4.3.2.11 Pd(100) .....................................................................................................................................................................................................................403 
4.3.2.12 Pd(110) .....................................................................................................................................................................................................................404 
4.3.2.13 Pd(111) .....................................................................................................................................................................................................................405 
4.3.2.14 Ta(100) .....................................................................................................................................................................................................................406 
4.3.2.15 Ta(110) .....................................................................................................................................................................................................................406 
4.3.2.16 Ta(111) .....................................................................................................................................................................................................................407 
4.3.2.17 Ta (poly)..................................................................................................................................................................................................................407 
4.3.2.18 W(100)......................................................................................................................................................................................................................407 
4.3.2.19 W(110)......................................................................................................................................................................................................................409 
4.3.2.20 W(111)......................................................................................................................................................................................................................411 
4.3.2.21 W(320) and other stepped W.............................................................................................................................................................411 
4.3.2.22 W (poly)...................................................................................................................................................................................................................412 
4.3.2.23 Os(0001)..................................................................................................................................................................................................................413 
4.3.2.24 Ir(100)........................................................................................................................................................................................................................413 
4.3.2.25 Ir(110)........................................................................................................................................................................................................................413 
4.3.2.26 Ir(332)........................................................................................................................................................................................................................413 
4.3.2.27 Pt(110).......................................................................................................................................................................................................................414 
4.3.2.28 Pt(111).......................................................................................................................................................................................................................414 
4.3.2.29 Stepped Pt surfaces.......................................................................................................................................................................................416 
4.3.2.30 Au(100)....................................................................................................................................................................................................................416 
4.3.2.31 Au(110)....................................................................................................................................................................................................................416 
4.3.2.32 Au(111)....................................................................................................................................................................................................................417 
4.3.2.33 Au (poly).................................................................................................................................................................................................................417 
4.3.3 References.............................................................................................................................................................................................................418 
4.4 Surface free energy and surface stress (D. SANDER, H. IBACH)...............see subvolume III/42A2 

4.5 Surface phonon dispersion (M.A. ROCCA) ........................see subvolume III/42A2 

4.6 Surface optical properties (N. ESSER, W. RICHTER) ................see subvolume III/42A5 

Erratum...........................................................................................................................................................................................................................................................422 


