Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study

Journal of Chemical Physics

Volumn 145, Issue 1, 2016, Pages

  Kolb, Brian ^a,b   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b Massachusetts Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORPTION; DISSOCIATION; ENERGY DISSIPATION; ENERGY TRANSFER; KINETIC ENERGY; KINETICS; REACTION KINETICS;

AB INITIO MOLECULAR DYNAMICS; AU(1 1 1 ); DISSOCIATIVE CHEMISORPTION; INITIAL KINETICS; REACTION DYNAMICS; RIGID SURFACES; SLAB MODEL; STICKING PROBABILITY;

MOLECULAR DYNAMICS;

EID: 84978083323     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4956453     Document Type: Article

References (31)

1. R. D. Muiño and H. F. Busnengo, Dynamics of Gas-Surface Interactions (Springer, Heidelberg, 2013).
2. R. D. Beck and A. L. Utz, in Dynamics of Gas-Surface Interactions, edited by R. Díez Muiño and H. F. Busnengo (Springer, Heidelberg, 2013).
3. S. Nave, A. K. Tiwari, and B. Jackson, J. Phys. Chem. A 118, 9615 (2014). 10.1021/jp5063644
4. G.-J. Kroes, J. Phys. Chem. Lett 6, 4106 (2015). 10.1021/acs.jpclett.5b01344
5. B. Jiang, M. Yang, D. Xie, and H. Guo, Chem. Soc. Rev. 45, 3621 (2016). 10.1039/c5cs00360a
6. G.-J. Kroes, Science 321, 794 (2008). 10.1126/science.1157717
7. K. Golibrzuch, N. Bartels, D. J. Auerbach, and A. M. Wodtke, Annu. Rev. Phys. Chem. 66, 399 (2015). 10.1146/annurev-physchem-040214-121958
8. C. T. Rettner, D. J. Auerbach, J. C. Tully, and A. W. Kleyn, J. Phys. Chem. 100, 13021 (1996). 10.1021/jp9536007
9. G. O. Sitz, Rep. Prog. Phys. 65, 1165 (2002). 10.1088/0034-4885/65/8/202
10. K. R. Lykke and B. D. Kay, J. Chem. Phys. 92, 2614 (1990). 10.1063/1.457955
11. Q. Ran, D. Matsiev, D. J. Auerbach, and A. M. Wodtke, Phys. Rev. Lett. 98, 237601 (2007). 10.1103/PhysRevLett.98.237601
12. I. Rahinov, R. Cooper, C. Yuan, X. Yang, D. J. Auerbach, and A. M. Wodtke, J. Chem. Phys. 129, 214708 (2008). 10.1063/1.3028542
13. R. Cooper, I. Rahinov, C. Yuan, X. Yang, D. J. Auerbach, and A. M. Wodtke, J. Vac. Sci. Technol., A 27, 907 (2009). 10.1116/1.3071971
14. P. R. Shirhatti, J. Geweke, C. Steinsiek, C. Bartels, I. Rahinov, D. J. Auerbach, and A. M. Wodtke, J. Phys. Chem. Lett. 7, 1346 (2016). 10.1021/acs.jpclett.6b00289
15. T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 139, 184705 (2013). 10.1063/1.4829508
16. T. Liu, B. Fu, and D. H. Zhang, J. Chem. Phys. 140, 144701 (2014). 10.1063/1.4870594
17. T. Liu, B. Fu, and D. H. Zhang, Sci. China: Chem. 57, 147 (2014). 10.1007/s11426-013-5005-7
18. 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, 6671 (1992). 10.1103/PhysRevB.46.6671
19. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
20. K. Honkala, A. Hellman, I. N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C. H. Christensen, and J. K. Nørskov, Science 307, 555 (2005). 10.1126/science.1106435
21. C. Díaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach, and G.-J. Kroes, Science 326, 832 (2009). 10.1126/science.1178722
22. P. M. Hundt, B. Jiang, M. van Reijzen, H. Guo, and R. D. Beck, Science 344, 504 (2014). 10.1126/science.1251277
23. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
24. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672
25. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
26. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
27. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (Cambridge University Press, Cambridge, 2009).
28. F. Nattino, H. Ueta, H. Chadwick, M. E. van Reijzen, R. D. Beck, B. Jackson, M. C. van Hemert, and G.-J. Kroes, J. Phys. Chem. Lett. 5, 1294 (2014). 10.1021/jz500233n
29. F. Nattino, D. Migliorini, M. Bonfanti, and G.-J. Kroes, J. Chem. Phys. 144, 044702 (2016). 10.1063/1.4939520
30. 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
31. B. Jiang, M. Alducin, and H. Guo, J. Phys. Chem. Lett. 7, 327 (2016). 10.1021/acs.jpclett.5b02737