Toward detection of electron-hole pair excitation in h-atom collisions with Au(111): Adiabatic molecular dynamics with a semi-empirical full-dimensional potential energy surface

Zeitschrift fur Physikalische Chemie

Volumn 227, Issue 11, 2013, Pages 1467-1490

  Janke, Svenja M ^a   Pavanello, Michele ^b   Kroes, Geert Jan ^c   Auerbach, Daniel ^d   Wodtke, Alec M ^a   Kandratsenka, Alexander ^a  

^a UNIVERSITY OF GÖTTINGEN   (Germany)

^b RUTGERS UNIVERSITY   (United States)

^c LEIDEN UNIVERSITY   (Netherlands)

^d MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; ENERGY DISSIPATION; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS; ANGLE RESOLVED SCATTERING; BINARY COLLISION MODELS; EFFECTIVE MEDIUM THEORIES; ELECTRON-HOLE PAIR EXCITATION; EQUILIBRIUM POSITIONS; MOLECULAR DYNAMICS SIMULATIONS; QUALITATIVE ANALYSIS;

MOLECULAR DYNAMICS;

EID: 84888625800     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2013.0411     Document Type: Article

References (58)

1. J. Strömquist, L. Bengtsson, M. Persson, B. Hammer, Surf. Sci. 397 (1998) 382.
2. P. Ferrin, S. Kandoi, A. U. Nilekar, M. Mavrikakis, Surf. Sci. 606 (2012) 679.
3. M. Tomellini, React. Kinet. Catal. L. 97 (2009) 179.
4. T. Kammler, J. Kuppers, J. Chem. Phys. 111 (1999) 8115.
5. K. J. Maynard, A. D. Johnson, S. P. Daley, and S. T. Ceyer, Faraday Discuss. 91 (1991) 437.
6. G. Lee, E. W. Plummer, Surf. Sci. 498 (2002) 229.
7. X. W. Sha, B. Jackson, Chem. Phys. Lett. 357 (2002) 389.
8. K. W. Jacobsen, J. K. Nørskov, Phys. Rev Lett. 59 (1987) 2764.
9. J. K. Nørskov, B. I. Lundqvist, Surf. Sci. 89 (1979) 251.
10. H. Nienhaus, Surf. Sci. Rep. 45 (2002) 3.
11. M. Lindenblatt, J. van Heys, E. Pehlke, Surf. Sci. 600 (2006) 3624.
12. J. R. Trail, D. M. Bird, S. Holloway, J. Chem. Phys. 119 (2003) 4539.
13. J. C. Tremblay, S. Monturet, P. Saalfrank, Phys. Rev. B 81 (2010) 063420.
14. B. Gergen, H. Nienhaus, W. H. Weinberg, and E. W. McFarland, Science, 294 (2001) 2521.
15. Y. G. Li, G. Wahnström, Phys. Rev Lett. 68 (1992) 3444.
16. Y. G. Li, G. Wahnström, Phys. Rev. B 46 (1992) 14528.
17. Y. G. Li, G. Wahnström, Phys. Rev. B 51 (1995) 12233.
18. Y. G. Li, G.Wahnström, H Motion in Pd and Nb: a Molecular-Dynamics Study, in: Materials Theory and Modelling, J. Broughton, P. Bristowe, J. Newsam (Eds.), Vol. 291, Master. Res. Soc, Pittsburgh, PA, USA, 1993.
19. C. D́iaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach, and G.-J. Kroes, Science, 326 (2009) 832.
20. F. Nattino, C. D́iaz, B. Jackson, and G.-J. Kroes, Phys. Rev Lett. 108 (2012) 236104.
21. M. S. Daw, M. I. Baskes, Phys. Rev. B 29 (1984) 6443.
22. S. M. Foiles, M. I. Baskes, M. S. Daw, Phys. Rev. B 33 (1986) 7983.
23. K. W. Jacobsen, P. Stoltze, J. K. Nørskov, Surf. Sci. 366 (1996) 394.
24. H. Eyring, M. Polanyi, Z. Phys. Chem. B 12 (1931) 279.
25. E. Lennard-Jones, T. Faraday Soc. 28 (1932) 333.
26. A. Gross, S. Wilke, M. Scheffler, Phys. Rev. Lett., 75 (1995) 2718.
27. G. J. Kroes, J. Baerends, R. C. Mowrey, Phys. Rev. Lett., 78 (1997) 3583.
28. P. Nieto, E. Pijper, D. Barredo, G. Laurent, R. A. Olsen, E. J. Baerends, G.-J. Kroes, and D. Farias, Science, 312 (2006) 86.
29. G. R. Darling, S. Holloway, Rep. Prog. Phys. 58 (1995) 1595.
30. A. Gross, Surf. Sci. Rep. 32 (1998) 291.
31. G. J. Kroes, Prog. Surf. Sci. 60 (1999) 1.
32. G. J. Kroes, M. F. Somers, J. Theor. Comput. Chem. 4 (2005) 493.
33. A. C. Luntz, Surf. Sci. 603 (2009) 1557.
34. G. J. Kroes, Phys. Chem. Chem. Phys., 14 (2012) 14966.
35. C. D́iaz, J. K. Vincent, G. P. Krishnamohan, R. A. Olsen, G.-J. Kroes, K. Honkala, and J. K. Norskov, Phys. Rev. Lett., 96 (2006) 096102.
36. M. Alducin, R. D. Muino, H. F. Busnengo, and A. Salin, Phys. Rev. Lett., 97 (2006) 056102.
37. G. A. Bocan, R. D. Muino, M. Alducin, H. F. Busnengo, and A. Salin, J. Chem. Phys., 128 (2008) 154704.
38. J. D.White, J. Chen, D. Matsiev, D. J. Auerbach, and A. M. Wodtke, Nature, 433 (2005) 503.
39. B. Baule, Ann. Phys. 44 (1914
40. W. Kohn, L. J. Sham, Phys. Rev. A 140 (1965) 1133.
41. P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
42. G. Kresse, J. Hafner, Phys. Rev. B 49 (1994) 14251.
43. G. Kresse, J. Hafner, Phys. Rev. B 47 (1993) 558.
44. G. Kresse, J. Furthmüller, Comp. Mater. Sci. 6 (1996) 15.
45. G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169.
46. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77 (1996) 3865.
47. A. Varganov, R. M. Olson, M. S. Gordon, G. Mills, and H. Metiu, J. Chem. Phys., 120 (2004) 5169.
48. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
49. S. R. Bahn, K. W. Jacobsen, Comput. Sci. Eng. 4 (2002) 56.
50. L. Verlet, Phys. Rev., 165 (1968) 201.
51. L. Verlet, Phys. Rev., 159 (1967) 98.
52. M. Pavanello, D. Auerbach, A. M. Wodtke, G.-J. Kroes, in preparation, (2013
53. J. W. Lynn, H. G. Smith, R. M. Nicklow, Phys. Rev. B 8 (1973) 3493.
54. B. Hammer, L. B. Hansen, J. K. Nørskov, Phys. Rev. B 59 (1999) 7413.
55. J. Behler, Phys. Chem. Chem. Phys., 13 (2011) 17930.
56. J. Behler, J. Chem. Phys., 134 (2011) 074106.
57. K. V. J. Jose, N. Artrith, J. Behler, J. Chem. Phys., 136 (2012) 194111.
58. T. J. Frankcombe, M. A. Collins, D. H. Zhang, J. Chem. Phys., 137 (2012) 144701.