Chemisorption of OCN on Cu (100) surface: A density functional study

Journal of Solid State Chemistry

Volumn 177, Issue 8, 2004, Pages 2763-2771

  Hu, Jian Ming ^a,b   Li, Yi ^a   Li, Jun Qian ^a   Zhang, Yong Fan ^a   Lin, Wei ^a   Jia, Gui Xiao ^a  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

^b The Chinese People's Armed Police Force   (China)

Author keywords

Chemisorption; Cluster model; Cu (100) Surface; Cyanato; Density functional theory

Indexed keywords

CHARGE TRANSFER; CHEMISORPTION; NITROGEN; PROBABILITY DENSITY FUNCTION;

CYANATO RADIAL; WORK FUNCTION;

COPPER;

COPPER; NITROGEN; OXYGEN; RADICAL;

ABSORPTION; ARTICLE; CHEMICAL BOND; CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; GAS; GEOMETRY; ION TRANSPORT; SIMULATION; STATISTICAL MODEL; SURFACE PROPERTY;

EID: 3343008740     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jssc.2004.04.041     Document Type: Article

References (35)

1. Yang H., Whitten J.L. Surf. Sci. 401:1998;312
2. Celio H., Mudalige K., Mills P., Trenary M. Surf. Sci. 394:1997;L168
3. Solymosi F., Kiss J. Surf. Sci. 104:1981;181
4. Solymosi F., Kiss J. Surf. Sci. 108:1981;368
5. Kordesch M.E., Stenzel W., Conrad H., Weaver M.J. J. Am. Chem. Soc. 109:1987;1878
6. Oukta D.A., Jorgensen S.W., Friend C.M., Madix R.J. J. Mol. Catal. 21:1983;375
7. Kostov K.L., Jakob P., Rauscher H., Menzel D. J. Phys. Chem. 95:1991;7785
8. Jakob P. Chem. Phys. Lett. 263:1996;607
9. Guo X., Winkler A., Chorkendorff I., Hagans P.L., Siddiqui H.R., Yates J.T. Jr. Surf. Sci. 203:1988;17
10. Diaz C., Ribas J., Fallah M.S.E., Solans X., Font-Brrdía M. Inorg. Chim. Acta. 312:2001;1
11. Y.J. Yin (Ed.), Handbook of the Chemistry and Physics, Higher Education Press, Beijing, China, 1988, p. 597.
12. Au C.T., Chen M.D. Chem. Phys. Lett. 278:1997;238
13. Hu J.M., Li Y., Li J.Q., Zhang Y.F., Zhou L.X. Acta Chim. Sin. 61:2003;476
14. J.M. Hu, Y. Li, J.Q. Li, Y.F. Zhang, K.N. Ding, Acta Chim. Sin., in press.
15. Becke A.D. J. Chem. Phys. 98:1993;5648
16. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Jr. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Proceedings of the Gaussian 03, Revision B.01, Gaussian, Inc., Pittsburgh, PA, 2003.
18. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;70
19. Boys F., Bernardi F. Mol. Phys. 19:1970;553
20. Curulla D., Clotet A., Ricart J.M. Surf. Sci. 460:2000;101
21. Bradforth S.E., Kim E.H., Arnold D.W., Neumark D.M. J. Chem. Phys. 98:1993;800
22. Misra P., Mathews C.W., Ramsay D.A. J. Mol. Spectrosc. 130:1988;419
23. Wong K.N., Anderson W.R., Kotlar A.J. J. Chem. Phys. 81:1984;2970
24. Copeland R.A., Crosley D.R. Can. J. Phys. 62:1984;1488
25. Yang H., Whitten J.L. J. Chem. Phys. 107:1997;8518
26. Yang H., Whitten J.L. J. Mol. Struct.-Theochem. 458:1999;131
27. Crispin X., Bureau C., Geskin V.M., Lazzaroni R., Salaneck W.R., Brédas J.L. J. Chem. Phys. 111:1999;3237
28. Hu J.M., Li J.Q., Li Y., Zhang Y.F., Lin W. Acta Phys. Chim. Sin. 20:2004;27
29. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhollow, NBO Version 3.1.
30. Mortier W.J., Ghosh S.K., Shankar S. J. Am. Chem. Soc. 108:1986;4315
31. Parr R.G., Pearson R.G. J. Am. Chem. Soc. 105:1983;7512
32. Michaelson H.B. J. Appl. Phys. 48:1977;4729
33. Nelin C.J., Bagus P.B., Philpott M.P. J. Chem. Phys. 87:1987;2170
34. Compton R.N., Reinhardt P.W., Cooper C.D. J. Chem. Phys. 63:1975;3821
35. Davis H.L., Noonan J.R. Surf. Sci. 126:1983;245