How non-adiabatic are surface dynamical processes?

Current Opinion in Solid State and Materials Science

Volumn 10, Issue 3-4, 2006, Pages 192-204

  Hasselbrink, Eckart ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

Abstraction; Born Oppenheimer approximation; Gas surface interaction; Non adiabatic processes

Indexed keywords

CHEMICAL REACTIONS; CHEMISORPTION; ENERGY TRANSFER;

EXOELECTRON EMISSION; METAL SURFACES;

SURFACE PHENOMENA;

EID: 34249938463     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cossms.2007.04.003     Document Type: Article

References (118)

1. Gergen B., Nienhaus H., Weinberg W.H., and McFarland E.W. Chemically induced electronic excitations at metal surfaces. Science 294 (2001) 2521
2. Nienhaus H. Electronic excitations by chemical reactions on metal surfaces. Surf Sci Rep 45 (2002) 1
3. Ertl G. Dynamics of reactions at surfaces. Adv Catal 45 (2000) 1
4. Tully J.C. Chemical dynamics at metal surfaces. Ann Rev Phys Chem 51 (2000) 153
5. Saalfrank P. Quantum dynamical approach to ultrafast molecular desorption from surfaces. Chem Rev 106 (2006) 4116
6. 2 on metal surfaces. Prog Surf Sci 60 (1999) 1
7. Jacobsen C.H., Dahl S., Boisen A., Clausen B.S., Topsoe H., Logadottir A., et al. Optimal catalyst curves: connecting density functional theory calculations with industrial reactor design and catalyst selection. J Catal 205 (2002) 382
8. Darling G.R., and Holloway S. The dissociation of diatomic molecules at surfaces. Rep Prog Phys 58 (1995) 1595
9. 2(1 1 0). Phys Rev B 73 (2006) 045433
10. Greber T. Charge transfer induced particle emission in gas surface reactions. Surf Sci Rep 28 (1997) 1
11. Ertl G., and Hasselbrink E. Reactions at metal surfaces involving valence electron excitations. Mol Phys 76 (1992) 777-786
12. Thomson J.J. On the emission of negative corpuscles by the alkali metals. Philos Mag 10 (1905) 584
13. Reboul G. Comp Rend 149 (1909) 110
14. Haber F., and Just G. Austritt negativer Elektronen aus reagierenden Metallen. Ann Phys 30 (1909) 411
15. Oster L., Yaskolko V., and Haddad J. Classification of exoelectron emission mechanisms. Phys Status Solidi (a) 174 (1999) 431
16. 2 system. Phys Rev Lett 65 (1990) 2035
17. 2 on K. Phys Rev Lett 74 (1995) 4742
18. 2. Chem Phys Lett 208 (1993) 404
19. - escape during oxidation of cesium. Phys Rev Lett 70 (1993) 1331
20. Greber T., Freihube K., Grobecker R., Böttcher A., Hermann K., Ertl G., et al. Nonadiabatic processes during the oxidation of Li layers. Phys Rev B 50 (1994) 8755
21. Kasemo B. Photon emission during chemisorption of oxygen on Al and Mg surfaces. Phys Rev Lett 32 (1974) 1114
22. Kasemo B., and Walldén L. Photon and electron emission during halogen adsorption on sodium. Surf Sci 53 (1975) 393
23. Nørskov J.K., Newns D.M., and Lundqvist B.I. Molecular orbital description of surface chemiluminescence. Surf Sci 80 (1979) 179
24. gas reaction. Surf Sci 152 3 (1984) 576
25. 2 on potassium. Surf Sci 502 3 (2002) 399
26. Roose R.F., and Offergeld G. Light emission during adsorption and desorption of oxygen on magnesium oxide. Surf Sci 71 (1977) 462
27. Greber T. Chemical hole diving. Chem Phys Lett 222 (1994) 292
28. Nørskov J.K. Dynamical aspects of electronic structure during adsorption. J Vac Sci Technol 18 (1981) 420
29. Kasemo B., Törnqvist E., Nørskov J.K., and Lundqvist B.I. Photon and electron emission as indicators of intermediate states in surface reactions. Surf Sci 89 (1979) 554
30. Woratschek B., Sesselmann W., Küppers J., Ertl G., and Haberland H. The interaction of cesium with oxygen. J Chem Phys 86 (1987) 2411
31. 2 molecules. Chem Phys Lett 231 (1994) 119
32. Hasselbrink E. Nonadiabatic pathways in the dissociative adsorption of simple molecules. Isr J Chem 45 (2005) 37
33. White J.D., Chen J., Matsiev D., Auerbach D.J., and Wodtke A.M. Conversion of large-amplitude vibration to electron excitation at a metal surface. Nature 433 (2005) 503
34. Nienhaus H., Bergh H.S., Gergen B., Majumdar A., Weinberg W.H., and McFarland E.W. Electron-hole pair creation at Ag and Cu surfaces by adsorption of atomic hydrogen and deuterium. Phys Rev Lett 82 (1999) 446
35. Mönch W. Semiconductor surfaces and interfaces (1995), Springer, Berlin
36. Glass S., and Nienhaus H. Continuous monitoring of Mg oxidation by internal exoemission. Phys Rev Lett 93 (2004) 168302
37. Kasemo B., and Törnqvist E. Ned Tijdschr Vacuumtech 16 (1978) 37
38. Gesell T.F., and Arakawa E.T. Work function changes during oxygen chemisorption on fresh magnesium surfaces. Surf Sci 33 (1972) 419
39. Trail J.R., Bird D.M., Persson M., and Holloway S. Electron-hole pair creation by atoms incident on a metal surface. J Chem Phys 119 (2003) 4539
40. Trail J.R., Graham M.C., and Bird D.M. Electronic damping of molecular motion at metal surfaces. Comput Phys Commun 137 (2001) 163
41. Trail J.R., Graham M.C., Bird D.M., Persson M., and Holloway S. Energy loss of atoms at metal surfaces due to electron-hole pair excitations: first-principles theory of "chemicurrents". Phys Rev Lett 88 (2002) 166802
42. Gadzuk J.W. On the detection of chemically-induced hot electrons in surface processes: from X-ray edges to Schottky barriers. J Phys Chem B 106 (2002) 8265
43. Mildner B., Hasselbrink E., and Diesing D. Electronic excitation induced by surface reactions of H and D on gold. Chem Phys Lett 432 (2006) 133
44. Lindenblatt M., van Heys J., and Pehlke E. Molecular dynamics of nonadiabatic processes at surfaces: chemisorption of H/Al(1 1 1). Surf Sci 600 (2006) 3624
45. Lindenblatt M., and Pehlke E. Time-dependent density-functional molecular-dynamics study of the isotope effect in chemicurrents. Surf Sci 600 (2006) 5068
46. Lindenblatt M., Pehlke E., Duvenbeck A., Rethfeld B., and Wucher A. Kinetic excitation of solids: the concept of electronic friction. Nucl Instrum Methods B 246 (2006) 333
47. Mizielinski M.S., Bird D.M., Persson M., and Holloway S. Electronic nonadiabatic effects in the adsorption of hydrogen atoms on metals. J Chem Phys 122 (2005) 084710
48. Mizielinski M.S., Bird D.M., Persson M., and Holloway S. Spectrum of electronic excitations due to the adsorption of atoms on metal surfaces. J Chem Phys 126 (2007) 034705
49. Lindenblatt M., and Pehlke E. Ab initio simulation of the spin transition during chemisorption: H/Al(1 1 1). Phys Rev Lett 97 (2006) 216101
50. Mildner B, Diesing D, Hasselbrink E, to be published.
51. Jacobsen J., Hammer B., Jacobsen K.W., and Nørskov J.K. Electronic structure, total energies, and STM images of clean and oxygen-covered Al(1 1 1). Phys Rev B 52 (1995) 14954
52. 2 on Al(1 1 1). Phys Rev B 55 (1997) 15452
53. 2 on the Al(1 1 1) surface. Phys Rev B 60 (1999) 7824
54. Honkala K., and Laasonen K. Oxygen molecule dissociation on the Al(1 1 1) surface. Phys Rev Lett 84 (2000) 705
55. 2/Al(1 1 1): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction. Solid State Commun 117 (2001) 531
56. Brune H., Wintterlin J., Behm R.J., and Ertl G. Surface migration of "hot" adatoms in the course of dissociative chemisorption of oxygen on Al(1 1 1). Phys Rev Lett 68 (1992) 624
57. Brune H., Wintterlin J., Trost J., Ertl G., Wiechers J., and Behm R.J. Interaction of oxygen with Al(1 1 1) studied by scanning tunneling microscopy. J Chem Phys 99 (1993) 2128
58. Schmid M., Leonardelli G., Tscheließnig R., Biedermann A., and Varga P. Oxygen adsorption on Al(1 1 1): low transient mobility. Surf Sci 478 (2001) L355
59. Komrowski A.J., Sexton J.Z., Kummel A.C., Binetti M., Weiße O., and Hasselbrink E. Oxygen abstraction from dioxygen on the Al(1 1 1) surface. Phys Rev Lett 87 (2001) 246103
60. Wahnström G., Lee A.B., and Strömquist J. Motion of "hot" oxygen adatoms on corrugated metal surfaces. J Chem Phys 105 (1996) 326
61. Binetti M., and Hasselbrink E. Abstraction of oxygen from dioxygen on Al(1 1 1) revealed by resonant multiphoton ionization laser spectrometry. J Phys Chem B 108 (2004) 14677
62. 2 on K. Surf Sci 352 4 (1996) 435
63. 2O with lithium metal: evidence for an Eley-Rideal mechanism. Surf Sci 439 (1999) 49
64. Teillet-Billy D., Bahrim B., and Gauyacq J.P. Multi-electron and multi-state effects in the charge transfer processes between oxygen and metal surfaces. Nucl Instrum Methods B 100 (1995) 296
65. Binetti M., Weiße O., Hasselbrink E., Katz G., Kosloff R., and Zeiri Y. The role of non-adiabatic pathways and molecular rotations in the oxygen abstraction reaction on the Al(1 1 1) surface. Chem Phys Lett 373 (2003) 366
66. Behler J., Delley B., Reuter K., and Scheffler M. Nonadiabatic potential-energy surfaces by constrained density-functional theory. Phys Rev B 75 (2007) 115409
67. Behler J, Reuter K, Scheffler M. Non-adiabatic effects in the dissociation of oxygen molecules at the Al(1 1 1) surface. Phys Rev B, submitted for publication.
68. 2 at Al(1 1 1): the role of spin selection rules. Phys Rev Lett 94 (2005) 036104
69. 2 modeled by nonadiabatic charge transfer. Surf Sci 532 (2003) 126
70. Hellman A., Razaznejad B., and Lundqvist B.I. Trends in sticking and adsorption of diatomic molecules on the Al(1 1 1) surface. Phys Rev B 71 (2005) 205424
71. Katz G., Kosloff R., and Zeiri Y. Abstractive dissociation of oxygen over Al(1 1 1): a nonadiabatic quantum model. J Chem Phys 120 (2004) 3931
72. Komrowski A.J., Ternow H., Razaznejad B., Berenbak B., Sexton J.Z., Zorić I., et al. Dissociative adsorption of NO upon Al(1 1 1): orientation dependent charge transfer and chemisorption reaction dynamics. J Chem Phys 117 (2002) 8185
73. Hodgson A. State resolved desorption measurements as a probe of surface reactions. Prog Surf Sci 63 (2000) 1
74. Sitz G.O. Gas surface interactions studied with state-prepared molecules. Rep Prog Phys 65 (2002) 1165
75. 2 from Cu(1 0 0): experiment and theory. J Chem Phys 114 (2001) 495
76. Rettner C.T., Fabre F., Kimman J., and Auerbach D.J. Observation of direct vibrational excitation in gas-surface collisions: NO on Ag(1 1 1). Phys Rev Lett 55 (1985) 1904
77. Watts E.K., Siders J.L.W., and Sitz G.O. Vibrational excitation of NO scattered from Cu(1 1 0). Surf Sci 374 (1997) 191
78. Kindt J.T., Tully J.C., Head-Gordon M., and Gomez M.A. Electron-hole pair contributions to scattering, sticking and surface diffusion: CO on Cu(1 0 0). J Chem Phys 109 (1998) 3629
79. Huang Y., Rettner C.T., Auerbach D.J., and Wodtke A.M. Vibrational promotion of electron transfer. Science 290 (2000) 111
80. Wodtke A.M., Huang Y., and Auerbach D.J. Non-Arrhenius surface temperature in vibrational excitation of NO on Au(1 1 1): possible evidence for the importance of surface electronic states. Chem Phys Lett 364 (2002) 231
81. Wodtke A.M., Huang Y., and Auerbach D.J. Interaction of NO(v = 12): evidence for anomalously large vibrational relaxation rates. J Chem Phys 118 (2003) 8033
82. Li S., and Guo H. Monte Carlo wave packet study of negative ion mediated vibrationally inelastic scattering of NO from the metal surface. J Chem Phys 117 (2002) 4499
83. 2 (v = 1, J = 1) on Pd(1 1 1). Phys Rev Lett 79 (1997) 2891
84. 2 (v = 1, J = 1) from Cu(1 0 0). J Chem Phys 114 (2001) 4171
85. 2 from Cu(1 0 0) and Pd(1 1 1). J Chem Phys 123 (2005) 064712
86. 2) state-to-state scattering from Cu(1 0 0). J Chem Phys 124 (2006) 091101
87. Luntz A.C., and Persson M. How adiabatic is activated adsorption/associative desorption?. J Chem Phys 123 (2005) 074704
88. 2 associative desorption from and dissociative adsorption on Ru(0 0 0 1). J Chem Phys 117 (2002) 5018
89. 2 recombination at Ru(0 0 1): evidence for a metastable molecular chemisorption well. J Chem Phys 110 (1999) 6954
90. 2 from Ru(0 0 0 1). J Chem Phys 118 (2003) 11200
91. 2 from Ru(0 0 0 1): a computational study. Chem Phys Lett 434 (2007) 231
92. Luntz AC. The dynamics of making and breaking bonds at surfaces. In: Nilsson A, Pettersson L, Nørskov JK, editors. Bonding at surfaces. Elsevier; [in press].
93. Hand M.R., and Harris J. Recoil effects in surface dissociation. J Chem Phys 92 (1990) 7610
94. Schönhammer K., Bonig L., and Gunnarsson O. Electronic friction in metals and at metal surfaces. Prog Surf Sci 26 (1987) 1
95. Head-Gordon M., and Tully J.C. Molecular dynamics with electronic frictions. J Chem Phys 103 (1995) 10137
96. 2 from a metal surface is adiabatic. Science 312 (2006) 86
97. 2 from Ru(0 0 0 1): a six-dimensional adiabatic study. J Chem Phys 125 (2006) 114706
98. Zhang Z.Y., and Langreth D.C. Electronic damping of adsorbate fundamental and overtone vibrations at metal surfaces. Phys Rev B 39 (1989) 10028
99. Langreth D.C., and Persson M. Vibrational relaxation and dephasing of molecules adsorbed on metal surfaces. In: Dai H.-L., and Ho W. (Eds). Laser spectroscopy and photochemistry on metal surfaces (1995), World Scientific, Singapore 498
100. Gadzuk J.W., Richter L.J., Buntin S.A., King D.S., and Cavanagh R.R. Laser-excited hot-electron induced desorption: a theoretical model applied to NO/Pt(1 1 1). Surf Sci 235 (1990) 317
101. 2 adsorbed on Pd(1 1 1) and the role of hot electron cascades. J Chem Phys 99 (1993) 682
102. Misewich J.A., Heinz T., and Newns D. Desorption induced by multiple electronic transitions. Phys Rev Lett 68 (1962) 3737
103. Bonn M., Funk S., Hess C., Denzler D.N., Stampfl C., Scheffler M., et al. Phonon- versus electron mediated desorption and oxidation of CO on Ru(0 0 0 1). Science 285 (1999) 1042
104. Busch D.G., and Ho W. Direct observation of the crossover from single to multiple excitations in femtosecond surface photochemistry. Phys Rev Lett 77 (1996) 1338
105. Stipe B.C., Rezaei M.A., Ho W., Gao S., Persson M., and Lundqvist B.I. Single-molecule dissociation by tunneling electrons. Phys Rev Lett 78 (1997) 4410
106. Beckerle J.D., Cavanagh R.R., Casassa M.P., Heilweil E.J., and Stephenson J.C. Subpicosecond transient infrared spectroscopy of adsorbates. Vibrational dynamics of CO/Pt(1 1 1). J Chem Phys 95 (1991) 5403-5418
107. Morin M., Levinos N.J., and Harris A.L. Vibrational energy transfer of CO/Cu(1 0 0): nonadiabatic vibration/electron coupling. J Chem Phys 96 (1992) 3950
108. Owrutsky J.C., Culver J.P., Li M., Kim Y., Sarisky M., Yeganeh M.S., et al. Femtosecond coherent transient infrared spectroscopy of CO on Cu(1 1 1). J Chem Phys 97 (1992) 4421
109. Germer T.A., Stephenson J.C., Heilweil E.J., and Cavanagh R.R. Picosecond time-resolved adsorbate response to substrate heating: spectroscopy and dynamics of CO/Cu(1 0 0). J Chem Phys 101 (1994) 1704
110. Struck L.M., Richter L.J., Buntin S.A., Cavanagh R.R., and Stephenson J.C. Femtosecond laser-induced desorption of CO from Cu(1 0 0): comparison of theory and experiment. Phys Rev Lett 77 (1996) 4576
111. Persson B.N.J. Vibrational energy and phase relaxation at surfaces. J Phys 17 (1984) 4741
112. Persson B.N.J., and Persson M. Vibrational lifetime for CO adsorbed on Cu(1 0 0). Solid State Commun 36 (1980) 175
113. Abe A., and Yamashita K. Effects of vibrational relaxation on the photodesorption of NO from Pt(1 1 1): a density matrix study. J Chem Phys 119 (2003) 9710
114. Head-Gordon M., and Tully J.C. Vibrational relaxation on metal surfaces: molecular-orbital theory and application to CO/Cu(1 0 0). J Chem Phys 96 (1992) 3939
115. Head-Gordon M., and Tully J.C. Molecular-orbital calculations of the lifetime of the vibrational modes of CO on Cu(1 0 0). Phys Rev B 46 (1992) 1853
116. Hellsing B., and Persson M. Electronic damping of atomic and molecular vibrations at metal surfaces. Phys Scr 29 (1984) 360
117. Saalfrank P., Nest M., Andrianov I., Klamroth T., Kröner D., and Beyvers S. Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena. J Phys: Condens Matter 18 (2006) S1425
118. Vazhappilly T, Beyvers S, Klamroth T, Luppi M, Saalfrank P. Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0 0 0 1). Chem Phys; [in press].