Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces

Computational and Theoretical Chemistry

Volumn 990, Issue , 2012, Pages 132-143

  Morón, Víctor ^a   Martin Gondre, Ludovic ^b,c   Crespos, Cédric ^d,e   Larregaray, Pascal ^d,e   Gamallo, Pablo ^a,b,d,e   Sayós, Ramón ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^c CENTRO MIXTO CSIC UPV EHU   (Spain)

^d UNIVERSITÉ DE BORDEAUX   (France)

^e INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

Author keywords

Atomic adsorption; Atomic reflection; Classical trajectories; DFT calculations; O+graphite; Potential energy surfaces

Indexed keywords

EID: 84861226540     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.01.030     Document Type: Article

References (58)

1. Ngo T., Snyder E.J., Tong W.M., Williams R.S., Anderson M.S. Surf. Sci. Lett. 1994, 314:L817.
2. Paci J.T., Upadhyaya H.P., Zhang J., Schatz G.C., Minton T.K. J. Phys. Chem. A 2009, 113:4677.
3. Nicholson K.T., Minton T.K., Sibener S.J. J. Phys. Chem. B 2005, 109:8476.
4. Kinoshita H., Umeno M., Tagawa M., Ohmae N. Surf. Sci. 1999, 440:49.
5. Cohen L.K. J. Chem. Phys. 1993, 99:9652.
6. Moron V., Gamallo P., Sayós R. Theor. Chem. Acc. 2011, 128:683.
7. Lamoen D., Persson B.N.J. J. Chem. Phys. 1998, 108:3332.
8. Sorescu D., Jordan K.D., Avouris P. J. Phys. Chem. B 2001, 105:11227.
9. Incze A., Pasturel A., Chatillon C. Appl. Surf. Sci. 2001, 177:226.
10. Incze A., Pasturel A., Chatillon C. Surf. Sci. 2003, 537:55.
11. Xu Y., Li J. Chem. Phys. Lett. 2004, 400:406.
12. Ito J., Nakamura J., Natori A. J. Appl. Phys. 2008, 103:113712.
13. Xu Z., Xue K. Nanotechnology 2010, 21:045704.
14. Zhu X.Y., Lee S.M., Lee Y.H., Frauenheim T. Phys. Rev. Lett. 2000, 85:2757.
15. Walch S.P. Chem. Phys. Lett. 2003, 374:501.
16. Srinivasan S.G., van Duin A.C.T. J. Phys. Chem. A 2011, 115:13269.
17. Morisset S., Aguillon F., Sizun M., Sidis V. J. Chem. Phys. 2004, 121:6493.
18. Ree J., Kim Y.H., Shin H.K. Chem. Phys. Lett. 2002, 353:368.
19. Rougeau N., Teillet-Billy D., Sidis V. Phys. Chem. Chem. Phys. 2011, 13:17579.
20. Kresse G., Hafner J. Phys. Rev. B 1993, 47:558.
21. Kresse G., Hafner J. Phys. Rev. B 1994, 49:14251.
22. Kresse G., Furthmüller J. Comput. Mater. Sci. 1996, 6:15.
23. Kresse G., Furthmüller J. Phys. Rev. B 1996, 54:11169.
24. Hammer B., Hansen L.B., Nørskov J.K. Phys. Rev. B 1999, 59:7413.
25. Blöchl P.E. Phys. Rev. B 1994, 50:17593.
26. Kresse G., Joubert D. Phys. Rev. B 1999, 59:1758.
27. Monkhorst H.J., Pack J.D. Phys. Rev. B 1976, 13:5188.
28. Wyckoff R.W.G. Crystal Structures 1963, Interscience Publishers, New York.
29. Incze A., Pasturel A., Chatillon C. Appl. Surf. Sci. 2001, 108:3332.
30. Rahinov I., Cooper R., Matsiev D., Bartels C., Auerbach D.J., Wodtke A.M. Phys. Chem. Chem. Phys. 2011, 13:12680.
31. Isborn C.M., Li X., Tully J.C. J. Chem. Phys. 2007, 126:134307.
32. Vinogradov N.A., Schulte K., Ng M.L., Mikkelsen A., Lundgren E., Martensson N., Preobrajenski A.B. J. Phys. Chem. C 2011, 115:9568.
33. Barinov A., Malcioglu O.B., Fabris S., Sun T., Gregoratti L., Dalmiglio M., Kiskinova M. J. Phys. Chem. C 2009, 113:9009.
34. Grimme S. J. Comp. Chem. 2006, 27:1787.
35. Billing G.D. Dynamics of Molecule Surface Interactions 2000, John Wiley & Sons, New York, (Chapters 5 and 6).
36. Tully J.C. J. Chem. Phys. 1980, 73:1975.
37. Polanyi J.C., Wolf R.J. J. Chem. Phys. 1985, 82:1555.
38. Busnengo H.F., Di Cesare M.A., Dong V., Salin A. Phys. Rev. B 2005, 72:125411.
39. Albinet A., Biberian J.P., Bienfait M. Phys. Rev. B 1971, 3:2015.
40. Lang L., Doyen Lang S., Charlier A., Charher M.F. Phys. Rev. B 1994, 49:5672.
41. Singh D., Varshni Y.P. Phys. Rev. B 1981, 24:4340.
42. Boato G., Cantini P., Salvo C., Tatarek R., Terreni S. Surf. Sci. 1982, 114:485.
43. Armand G., Manson J. Surf. Sci. 1979, 80:532.
44. Dai J., Zhang J.Z.H. J. Chem. Phys. 1995, 102:6280.
45. Forni A., Wiesenekker G., Baerends E.J., Tantardini G.F. J. Phys.: Condens. Matter 1995, 7:7195.
46. Caratzoulas S., Jackson B., Persson M. J. Chem. Phys. 1997, 107:6420.
47. Martin-Gondre L., Crespos C., Larrégaray P., Rayez J.C., Conte D., van Ootegem B. Chem. Phys. 2010, 367:136.
48. Martin-Gondre L., Crespos C., Larrégaray P., Rayez J.C., van Ootegem B., Conte D. Chem. Phys. Lett. 2009, 471:136.
49. Martin-Gondre L., Crespos C., Larrégaray P., Rayez J.C., van Ootegem B., Conte D. J. Chem. Phys. 2010, 132:204501.
50. Ischtwan J., Collins M.A. J. Chem. Phys. 1994, 100:8080.
51. Jordan M., Thompson K., Collins M.A. J. Chem. Phys. 1995, 102:5647.
52. Jordan M., Thompson K., Collins M.A. J. Chem. Phys. 1995, 103:9669.
53. Jordan M., Collins M.A. J. Chem. Phys. 1996, 104:4600.
54. Thompson K., Collins M.A. J. Chem. Soc., Faraday Trans. 1997, 93:871.
55. Crespos C., Collins M.A., Pijper E., Kroes G.J. J. Chem. Phys. 2004, 120:2392.
56. Crespos C., Collins M.A., Pijper E., Kroes G.J. Chem. Phys. Lett. 2003, 376:566.
57. Abufager P.N., Crespos C., Busnengo H.F. Phys. Chem. Chem. Phys. 2007, 9:2258.
58. Roszak S., Buenker R.J., Hariharan P.C., Kaufman J.J. Chem. Phys. 1990, 147:13.