Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster

Journal of Molecular Structure: THEOCHEM

Volumn 718, Issue 1-3, 2005, Pages 117-122

  Tachikawa, Hiroto ^a   Iyama, Tetsuji ^a   Kawabata, Hiroshi ^b  

^a HOKKAIDO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Adsorption of NO; Cu(100) model surface; DFT calculation; Diffusion path; Potential energy curve

Indexed keywords

COPPER; NITRIC OXIDE;

ADSORPTION; ARTICLE; BINDING SITE; CALCULATION; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DIFFUSION; ENERGY;

EID: 15044358012     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.11.041     Document Type: Article

References (14)

1. M. Schelef Chem. Rev. 95 1995 209
2. A.R. Balkenende, O.L.J. Gijzeman, and J.W. Geus Appl. Surf. Sci. 37 1989 189
3. S.K. So, R. Franchy, and W. Ho J. Chem. Phys. 95 1991 1385
4. I. Kinoshita, A. Musu, and T. Munchata J. Chem. Phys. 102 1994 2970
5. C.M. Kim, C.-W. Yi, and D.W. Goodman J. Phys. Chem. B 106 2002 7065
6. W.A. Brown, and D.A. King J. Phys. Chem. B 104 2000 2578
7. F. Illas, J.M. Ricart, and M. Fernandez-Garcia J. Chem. Phys. 104 1996 5647
8. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., 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, Ab-initio MO program: GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
9. H. Tachikawa, and H. Kawabata J. Phys. Chem. B. 107 2003 1113
10. H. Tachikawa, and H. Kawabata J. Mater. Chem. 13 2003 1293
11. H. Tachikawa, and H. Kawabata J. Organomet. Chem. 678 2003 56
12. H. Tachikawa, and T. Iyama Electron. J. Theor. Chem. 2 1997 263
13. J. Hrusak, W. Koch, and H. Schwarz J. Chem. Phys. 101 1994 3898
14. M.F. Zhou, and L. Andrews J. Phys. Chem. A 104 2000 2618