Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 15, 2010, Pages

  Davidson, Erlend R M ^a   Alavi, Ali ^b   Michaelides, Angelos ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955360621     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.153410     Document Type: Article

References (25)

1. A. Kohen, Acc. Chem. Res. 31, 397 (1998). 10.1021/ar9701225
2. A. Kohen, Nature (London) 399, 496 (1999). 10.1038/20981
3. Y. Fukai, The Metal-Hydrogen System: Basic Bulk Properties (Springer-Verlag, Berlin, 2005).
4. M. Benoit, Nature (London) 392, 258 (1998). 10.1038/32609
5. L. J. Lauhon, Phys. Rev. Lett. 85, 4566 (2000). 10.1103/PhysRevLett.85. 4566
6. V. A. Ranea, Phys. Rev. Lett. 92, 136104 (2004). 10.1103/PhysRevLett.92. 136104
7. T. Kumagai, Phys. Rev. Lett. 100, 166101 (2008). 10.1103/PhysRevLett.100. 166101
8. T. Kumagai, Phys. Rev. B 79, 035423 (2009). 10.1103/PhysRevB.79.035423
9. G. H. J. Mills, Surf. Sci. 324, 305 (1995). 10.1016/0039-6028(94)00731-4
10. S. J. Clark, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5.567. 65075
11. G. Kresse, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
12. G. Kresse, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
13. G. Kresse, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
14. G. Kresse, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
15. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
16. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
17. J. P. Perdew, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77. 3865
18. H. J. Monkhorst, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
19. - 1. This is discussed in M. J. Gillan, J. Phys. C 20, 3621 (1987). 10.1088/0022-3719/20/24/005
20. The zero-point energy contribution to the activation energy barrier is determined from the initial-state and transition-state frequencies. The ZPE of a state is E ZPE = 2 i N ν i, where N is the number of vibrational modes (six at the initial state and five at the transition state). The effect of ZPE on the barrier is given by E TS ZPE - E IS ZPE.
21. Using the full OH (or OD) mass along a reaction coordinate given by the movement of the center of mass of the molecule.
22. B. C. Garrett, J. Chem. Phys. 78, 4400 (1983). 10.1063/1.445323
23. r H is determined as the arc length of the hydrogen from the surface-normal position using r H = r π θ / 180, where r is the OH bond length.
24. M. Dyer, ChemPhysChem 6, 1711 (2005). 10.1002/cphc.200400638
25. G. Groenenboom, J. Chem. Phys. 92, 4374 (1990). 10.1063/1.458575