Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation

Physical Review Letters

Volumn 115, Issue 4, 2015, Pages

  Rittmeyer, Simon P ^a   Meyer, Jörg ^b   Juaristi, J Iñaki ^c,d,e   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b LEIDEN UNIVERSITY   (Netherlands)

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

^d CENTRO MIXTO CSIC UPV EHU   (Spain)

^e DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; FRICTION; MOLECULAR DYNAMICS; REACTION KINETICS; SURFACE REACTIONS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ELECTRONIC FRICTION; EXPERIMENTAL BENCHMARKS; MOLECULAR ADSORBATE; QUANTITATIVE AGREEMENT; SURFACE CHEMICAL REACTIONS; VIBRATIONAL DAMPING; VIBRATIONAL LIFETIME;

ATOMS;

EID: 84938813558     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.115.046102     Document Type: Article

References (49)

1. A.M. Wodtke, J.C. Tully, and D.J. Auerbach, Int. Rev. Phys. Chem. 23, 513 (2004). IRPCDL 0144-235X 10.1080/01442350500037521
2. H. Nienhaus, Surf. Sci. Rep. 45, 1 (2002). SSREDI 0167-5729 10.1016/S0167-5729(01)00019-X
3. A. Abedi, N.T. Maitra, and E.K.U. Gross, Phys. Rev. Lett. 105, 123002 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.123002
4. M. Lindenblatt and E. Pehlke, Phys. Rev. Lett. 97, 216101 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.216101
5. M. Grotemeyer and E. Pehlke, Phys. Rev. Lett. 112, 043201 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.043201
6. M. Timmer and P. Kratzer, Phys. Rev. B 79, 165407 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.165407
7. J. Meyer and K. Reuter, New J. Phys. 13, 085010 (2011). NJOPFM 1367-2630 10.1088/1367-2630/13/8/085010
8. N. Shenvi, S. Roy, and J.C. Tully, Science 326, 829 (2009). SCIEAS 0036-8075 10.1126/science.1179240
9. N. Shenvi, S. Roy, and J.C. Tully, J. Chem. Phys. 130, 174107 (2009). JCPSA6 0021-9606 10.1063/1.3125436
10. P. Echenique, R. Nieminen, and R. Ritchie, Solid State Commun. 37, 779 (1981). SSCOA4 0038-1098 10.1016/0038-1098(81)91173-X
11. B. Hellsing and M. Persson, Phys. Scr. 29, 360 (1984). PHSTBO 0031-8949 10.1088/0031-8949/29/4/014
12. P.M. Echenique, R.M. Nieminen, J.C. Ashley, and R.H. Ritchie, Phys. Rev. A 33, 897 (1986). PLRAAN 0556-2791 10.1103/PhysRevA.33.897
13. M. Head-Gordon and J.C. Tully, J. Chem. Phys. 103, 10137 (1995). JCPSA6 0021-9606 10.1063/1.469915
14. J.R. Trail, D.M. Bird, M. Persson, and S. Holloway, J. Chem. Phys. 119, 4539 (2003). JCPSA6 0021-9606 10.1063/1.1593631
15. A.C. Luntz and M. Persson, J. Chem. Phys. 123, 074704 (2005). JCPSA6 0021-9606 10.1063/1.2000249
16. J.I. Juaristi, M. Alducin, R. Díez Muiño, H.F. Busnengo, and A. Salin, Phys. Rev. Lett. 100, 116102 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.116102
17. G. Füchsel, T. Klamroth, S. Monturet, and P. Saalfrank, Phys. Chem. Chem. Phys. 13, 8659 (2011). PPCPFQ 1463-9076 10.1039/c0cp02086a
18. L. Martin-Gondre, M. Alducin, G.A. Bocan, R. Díez Muiño, and J.I. Juaristi, Phys. Rev. Lett. 108, 096101 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.096101
19. G. Füchsel, S. Schimka, and P. Saalfrank, J. Phys. Chem. A 117, 8761 (2013). JPCAFH 1089-5639 10.1021/jp403860p
20. M. Blanco-Rey, J.I. Juaristi, R. Díez Muiño, H.F. Busnengo, G.J. Kroes, and M. Alducin, Phys. Rev. Lett. 112, 103203 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.103203
21. P. Saalfrank, J.I. Juaristi, M. Alducin, M. Blanco-Rey, and R. Díez Muiño, J. Chem. Phys. 141, 234702 (2014). JCPSA6 0021-9606 10.1063/1.4903309
22. Y. Li and G. Wahnström, Phys. Rev. Lett. 68, 3444 (1992). PRLTAO 0031-9007 10.1103/PhysRevLett.68.3444
23. A.C. Luntz, I. Makkonen, M. Persson, S. Holloway, D.M. Bird, and M.S. Mizielinski, Phys. Rev. Lett. 102, 109601 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.109601
24. J.I. Juaristi, M. Alducin, R. Díez Muiño, H.F. Busnengo, and A. Salin, Phys. Rev. Lett. 102, 109602 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.109602
25. J.C. Tully, M. Gomez, and M. Head-Gordon, J. Vac. Sci. Technol. A 11, 1914 (1993). JVTAD6 0734-2101 10.1116/1.578522
26. H. Arnolds, Prog. Surf. Sci. 86, 1 (2011). PSSFBP 0079-6816 10.1016/j.progsurf.2010.10.001
27. P. Saalfrank, Chem. Rev. 106, 4116 (2006). CHREAY 0009-2665 10.1021/cr0501691
28. J.D. Beckerle, R.R. Cavanagh, M.P. Casassa, E.J. Heilweil, and J.C. Stephenson, J. Chem. Phys. 95, 5403 (1991). JCPSA6 0021-9606 10.1063/1.461657
29. M. Morin, N.J. Levinos, and A.L. Harris, J. Chem. Phys. 96, 3950 (1992). JCPSA6 0021-9606 10.1063/1.461897
30. M. Forsblom and M. Persson, J. Chem. Phys. 127, 154303 (2007). JCPSA6 0021-9606 10.1063/1.2794744
31. V. Krishna and J.C. Tully, J. Chem. Phys. 125, 054706 (2006). JCPSA6 0021-9606 10.1063/1.2227383
32. M. Persson and B. Hellsing, Phys. Rev. Lett. 49, 662 (1982). PRLTAO 0031-9007 10.1103/PhysRevLett.49.662
33. N. Lorente and M. Persson, Faraday Discuss. 117, 277 (2000). FDISE6 1359-6640 10.1039/b002826f
34. A.C. Luntz, M. Persson, S. Wagner, C. Frischkorn, and M. Wolf, J. Chem. Phys. 124, 244702 (2006). JCPSA6 0021-9606 10.1063/1.2206588
35. M.J. Puska and R.M. Nieminen, Phys. Rev. B 27, 6121 (1983). PRBMDO 0163-1829 10.1103/PhysRevB.27.6121
36. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, and M.C. Payne, Z. Kristallogr. 220, 567 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.567.65075
37. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
38. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78, 1396 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
39. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
40. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976). PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
41. P.J. Feibelman, B. Hammer, J.K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001). JPCBFK 1520-6106 10.1021/jp002302t
42. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401
43. P. Lazić, M. Alaei, N. Atodiresei, V. Caciuc, R. Brako, and S. Blügel, Phys. Rev. B 81, 045401 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.045401
44. H. Winter, J.I. Juaristi, I. Nagy, A. Arnau, and P.M. Echenique, Phys. Rev. B 67, 245401 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.67.245401
45. J.C. Tremblay, S. Monturet, and P. Saalfrank, Phys. Rev. B 81, 125408 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.125408
46. F. Hirshfeld, Theor. Chim. Acta 44, 129 (1977). TCHAAM 0040-5744 10.1007/BF00549096
47. E.R. McNellis, J. Meyer, and K. Reuter, Phys. Rev. B 80, 205414 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.205414
48. Consistent with the theoretical work by FP [30], we consider perpendicular CN adsorption with the C atom coordinated to the metal on a top site within a ((Equation presented)) surface unit cell. The (Equation presented) on Ru(0001) system is modeled by analogy with the equilibrium configuration mentioned by Füchsel et al. [19], i.e., using a ((Equation presented)) surface unit cell with two H atoms adsorbed in adjacent fcc hollow sites. For both systems, we use a ((Equation presented)) Monkhorst-Pack (Equation presented)-point grid [39]. All remaining computational details are the same as outlined for CO on Cu(100) and Pt(111), respectively.
49. J. Meyer and K. Reuter, Angew. Chem. Int. Ed. 53, 4721 (2014). ACIEAY 0570-0833 10.1002/anie.201400066