Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

Journal of Chemical Physics

Volumn 141, Issue 23, 2014, Pages

  Saalfrank, Peter ^a,b   Juaristi, J I ^b,c   Alducin, M ^b,c   Blanco Rey, M ^b,c   Muiño, R Díez ^b,c  

^a UNIVERSITY OF POTSDAM   (Germany)

^b DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMISORPTION; FRICTION; HYDROGEN; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS; CHARACTERISTIC FUNCTIONS; QUANTUM SIZE EFFECTS; STATIONARY PROPERTIES; SURFACE ELECTRONIC DENSITIES; VIBRATIONAL DYNAMICS; VIBRATIONAL LIFETIME; VIBRATIONAL RELAXATION;

DENSITY FUNCTIONAL THEORY;

EID: 84919609108     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4903309     Document Type: Article

References (44)

1. P. Saalfrank, Chem. Rev. 106, 4116 (2006). 10.1021/cr0501691
2. D. C. Langreth, Phys. Rev. Lett. 54, 126 (1985). 10.1103/PhysRevLett.54.126
3. H Huang, C. T. Rettner, D. J. Auerbach, and A. M. Wodtke, Science 290, 111 (2000). 10.1126/science.290.5489.111
4. R. Cooper, C. Bartels, A. Kandratsenka, I. Rahinov, N. Shenvi, K. Golibrzuch, Z. Li, D. J. Auerbach, J. C. Tully, and A. M. Wodtke, Angew. Chem. 124, 5038 (2012). 10.1002/ange.201201168
5. A. C. Luntz, M. Persson, and G. O. Sitz, J. Chem. Phys. 124, 091101 (2006). 10.1063/1.2177664
6. G. Füchsel, S. Schimka, and P. Saalfrank, J. Phys. Chem. A 117, 8761 (2013). 10.1021/jp403860p
7. A. C. Luntz and M. Persson, J. Chem. Phys. 123, 074704 (2005). 10.1063/1.2000249
8. J. I. Juaristi, M. Alducin, R. Díez Muiño, H. F. Busnengo, and A. Salin, Phys. Rev. Lett. 100, 116102 (2008). 10.1103/PhysRevLett.100.116102
9. J. Meyer and K. Reuter, New J. Phys. 13, 085010 (2011). 10.1088/1367-2630/13/8/085010
10. B. Schindler, D. Diesing, and E. Hasselbrink, J. Chem. Phys. 134, 034705 (2011). 10.1063/1.3523647
11. B. Gergen, H. Nienhaus, W. H. Weinberg, and E. W. McFarland, Science 294, 2521 (2001). 10.1126/science.1066134
12. M. Pavanello, D. J. Auerbach, A. M. Wodtke, M. Blanco-Rey, M. Alducin, and G. J. Kroes, J. Phys. Chem. Lett. 4, 3735 (2013). 10.1021/jz401955r
13. G. J. Kroes, M. Pavanello, M. Blanco-Rey, M. Alducin, and D. J. Auerbach, J. Chem. Phys. 141, 054705 (2014). 10.1063/1.4891483
14. L. Martin-Gondre, M. Alducin, G. A. Bocan, R. Díez Muiño, and J. I. Juaristi, Phys. Rev. Lett. 108, 096101 (2012). 10.1103/PhysRevLett.108.096101
15. M. Blanco-Rey, J. I. Juaristi, R. Díez Muiño, H. F. Busnengo, G. J. Kroes, and M. Alducin, Phys. Rev. Lett. 112, 103203 (2014). 10.1103/PhysRevLett.112.103203
16. M. Morin, N. J. Levinos, and A. L. Harris, J. Chem. Phys. 96, 3950 (1992). 10.1063/1.461897
17. J. Braun and J. P. Toennies, Surf. Sci. 384, L858 (1997). 10.1016/S0039-6028(97)00288-4
18. P. S. Kirchmann and U. Bovensiepen, Phys. Rev. B 78, 035437 (2008). 10.1103/PhysRevB.78.035437
19. P. Saalfrank, Surf. Sci. 274, 449 (1992). 10.1016/0039-6028(92)90850-6
20. G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001). 10.1103/PhysRevB.63.235405
21. A. Zugarramurdi, N. Zabala, V. M. Silkin, A. G. Borisov, and E. V. Chulkov, Phys. Rev. B 80, 115425 (2009). 10.1103/PhysRevB.80.115425
22. A. Ayuela, E. Ogando, and N. Zabala, Phys. Rev. B 75, 153403 (2007). 10.1103/PhysRevB.75.153403
23. U. Thumm, P. Kürpick, and U. Wille, Phys. Rev. B 61, 3067 (2000). 10.1103/PhysRevB.61.3067
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 10.1103/PhysRevB.47.558
25. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
26. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994); 10.1103/PhysRevB.50.17953
27. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
31. P. M. Echenique, R. M. Nieminen, and R. H. Ritchie, Solid State Commun. 37, 779 (1981). 10.1016/0038-1098(81)91173-X
32. M. J. Puska and R. M. Nieminen, Phys. Rev. B 27, 6121 (1983). 10.1103/PhysRevB.27.6121
33. G. Füchsel, T. Klamroth, S. Monturet, and P. Saalfrank, Phys. Chem. Chem. Phys. 13, 8659 (2011). 10.1039/c0cp02086a
34. M. Head-Gordon and J. C. Tully, J. Chem. Phys. 96, 3939 (1992); 10.1063/1.461896
35. N. Lorente and M. Persson, Faraday Discuss. 117, 277 (2000). 10.1039/b002826f
36. H. Winter, J. I. Juaristi, I. Nagy, A. Arnau, and P. M. Echenique, Phys. Rev. B 67, 245401 (2003). 10.1103/PhysRevB.67.245401
37. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
38. A. Krupski, Phys. Status Solidi B 243, 467 (2006). 10.1002/pssb.200541219
39. J. Braun, P. Ruggerone, G. Zhang, and J. P. Toennies, Phys. Rev. 79, 205423 (2009). 10.1103/PhysRevB.79.205423
40. M. Persson and B. Hellsing, Phys. Rev. Lett. 49, 662 (1982). 10.1103/PhysRevLett.49.662
41. G. Witte, K. Weiss, P. Jakob, J. Braun, K. L. Kostov, and Ch. Wöll, Phys. Rev. Lett. 80, 121 (1998). 10.1103/PhysRevLett.80.121
42. D. Fuhrmann, D. Wacker, K. Weiss, K. Hermann, M. Witko, and Ch. Wöll, J. Chem. Phys. 108, 2651 (1998). 10.1063/1.475652
43. M. Heinrichsmeier, A. Fleszar, W. Hanke, and A. G. Eguiluz, Phys, Rev. B 57, 14974 (1998). 10.1103/PhysRevB.57.14974
44. A. C. Luntz, M. Persson, S. Wagner, C. Frischkorn, and M. Wolf, J. Chem. Phys. 124, 244702 (2006). 10.1063/1.2206588