Quantum ab initio study of acetylene adsorption on NaCl(100) I. Topology and adsorption energy

Surface Science

Volumn 374, Issue 1-3, 1997, Pages 117-124

  Allouche, A ^a  

^a CNRS   (France)

Author keywords

Ab initio quantum chemical methods and calculations; Acetylene; Physical adsorption; Sodium chloride

Indexed keywords

ACETYLENE; ADSORPTION; CALCULATIONS; INTERFACES (MATERIALS); INTERFACIAL ENERGY; MATHEMATICAL MODELS; MOLECULES; QUANTUM THEORY; SODIUM CHLORIDE;

ACETYLENE ADSORPTION; ADSORPTION ENERGY; HARTREE FOCK METHOD;

SURFACES;

EID: 0043047961     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)01189-2     Document Type: Article

References (37)

1. P.A. Young, J. Chem. Phys. 93 (1990) 3654; E.B.D. Bourdon, C.-C. Cho, P. Das, J.C. Polyani, C.D. Stannerss and G.-Q. Xu, J. Chem. Phys. 95 (1991) 1361.
2. P.A. Young, J. Chem. Phys. 93 (1990) 3654; E.B.D. Bourdon, C.-C. Cho, P. Das, J.C. Polyani, C.D. Stannerss and G.-Q. Xu, J. Chem. Phys. 95 (1991) 1361.
3. G.E. Ewing, Acc. Chem. Res. 25 (1992) 292; S.K. Dunn and G.E. Ewing, Chem. Phys. 177 (1993) 571; Faraday Discuss. 96 (1993) 95.
4. G.E. Ewing, Acc. Chem. Res. 25 (1992) 292; S.K. Dunn and G.E. Ewing, Chem. Phys. 177 (1993) 571; Faraday Discuss. 96 (1993) 95.
5. G.E. Ewing, Acc. Chem. Res. 25 (1992) 292; S.K. Dunn and G.E. Ewing, Chem. Phys. 177 (1993) 571; Faraday Discuss. 96 (1993) 95.
6. H. Okabe, Photochemistry of Small Molecules (Wiley, New York, 1978).
7. H. Kollmar, F. Carrion, M.J.S. Dewar and R.C.J. Bingham, J. Am. Chem. Soc. 103 (1981) 5292.
8. S.K. Dunn and G.E. Ewing, J. Vac. Sci. Technol. A 11 (1993) 2078.
9. A. Allouche, J. Phys. Chem. 100 (1996) 1820.
10. P.C. Stair and G.A. Somorjai, Chem. Phys. Lett. 41 (1976) 391.
11. J.E. Demuth, Chem. Phys. Lett. 45 (1977) 12.
12. L.L. Kesmoldel, R.C. Baetzold and G.A. Somorjai, Surf. Sci. 66 (1977) 299.
13. S. Bao, K.M. Schindler, P. Hofmann, V. Fritzsche and A.M. Bradshaw, Surf. Sci. 291 (1993) 295.
14. C. Peters, C. Morrison and J.A. Morrison, Surf. Sci. 165 (1986) 355.
15. M. Trabelsi and Y. Larher, Surf. Sci. 275 (1992) 631.
16. J.P. Coulomb, Y. Lahrer, M. Trabelsi and I. Mirebeau, Mol. Phys. 81 (1994) 1259.
17. D. Ferry and J. Suzanne, Surf. Sci. 293 (1996) L19.
18. Y. Ferro, A. Allouche, F. Corà, C. Pisani and C. Girardet, Surf. Sci. 325 (1995) 139.
19. A. Allouche, F. Corà and C. Girardet, Chem. Phys. 201 (1995) 59.
20. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock ab initio treatment of crystalline systems, in: Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988) p. .
21. R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL92 User's Manual (Università di Torino and SERC Laboratory Daresbury, 1992).
22. M. Dupuy and S.A. Maluendes, in: Modern Techniques in Computational Chemistry, Ed. E. Clementi (ESCOM,1991).
23. R. Dovesi, R. Orlando, F. Ricca and C. Roetti, Surf. Sci. 186 (1987) 267.
24. S. Pugh and M.J. Gillan, Surf. Sci. 320 (1994) 331.
25. R.W. Wyckoff, Crystal Structures (Interscience, New York, 1963).
26. R. Dovesi, C. Roetti, C. Freyria-Fava and M. Prencipe, Chem. Phys. 156 (1991) 11.
27. N.M. Harrison and V.R.J. Saunders, J. Phys. Condens. Matter 4 (1992) 3873.
28. T.H. Dunning and P. J Hay, Modern Theoretical Chemistry (Plenum, New York, 1976).
29. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian 94, Revision C.2 (Gaussian, Inc., Pittsburgh, 1995).
30. I.L. Alberts, T.W. Rowlands and N.C.J. Handy, J. Chem. Phys. 88 (1988) 3811.
31. R. Nada, A.C. Hess and C. Pisani, Surf. Sci. 336 (1995) 353.
32. S.K. Dunn and G.E. Ewing, J. Phys. Chem. 96 (1992) 5284.
33. W.D. Schinzer, Ph.D. Thesis, Indiana University, 1981 (cited by Dunn et al., Ref. [29]).
34. A. Glebov, R.E. Miller and J.P. Toennies, ICSOS-5 (1996) and private communication.
35. G. Pacchioni, J.M. Ricart and F. Illas, J. Am. Chem. Soc. 116 (1994) 10152.
36. D. Ferry, J. Suzanne, P.N.M. Hoang and C. Girardet, Surf. Sci., to be published.
37. A. Allouche, J. Phys. Chem. (1996), in press.