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Volumn 78, Issue 8, 2008, Pages

σ -bonding contribution of a strong π -acceptor molecule: Surface chemical bond of SO2 on Ni(100)

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EID: 49249106849     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.085405     Document Type: Article
Times cited : (3)

References (21)
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    • A. Nilsson and L. G. M. Pettersson, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/j.surfrep.2004.06.002 55, 49 (2004).
    • (2004) Surf. Sci. Rep. , vol.55 , pp. 49
    • Nilsson, A.1    Pettersson, L.G.M.2
  • 17
    • 0029255001 scopus 로고
    • The model cluster of the Ni(100) surface consists of 18 atoms with 12 atoms in the first layer and six atoms in the second layer. The distance between Ni surface and S atom, and the angle of O-S-O were optimized by the calculations. Other geometry parameter of the Ni cluster and SO2 molecule are fixed using the experimental value [see SUSCAS 0039-6028 10.1016/0039-6028(94) 00692-X
    • The model cluster of the Ni(100) surface consists of 18 atoms with 12 atoms in the first layer and six atoms in the second layer. The distance between Ni surface and S atom, and the angle of O-S-O were optimized by the calculations. Other geometry parameter of the Ni cluster and SO2 molecule are fixed using the experimental value [see T. Yokoyama, S. Terada, S. Yagi, A. Imanishi, S. Takenaka, Y. Kitajima, and T. Ohta, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(94)00692-X 324, 25 (1995)]
    • (1995) Surf. Sci. , vol.324 , pp. 25
    • Yokoyama, T.1    Terada, S.2    Yagi, S.3    Imanishi, A.4    Takenaka, S.5    Kitajima, Y.6    Ohta, T.7
  • 18
    • 27344448074 scopus 로고
    • For Ni atoms, core electrons were represented by effective core potential of Hay-Wadt [see JCPSA6 0021-9606 10.1063/1.448975
    • For Ni atoms, core electrons were represented by effective core potential of Hay-Wadt [see P. J. Hay and W. R. Wadt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448975 82, 299 (1985)], and 3s, 3p, 3d, and 4s valence electrons were represented by (5s5p5d) / (3s3p2d) basis functions
    • (1985) J. Chem. Phys. , vol.82 , pp. 299
    • Hay, P.J.1    Wadt, W.R.2
  • 19
    • 33746614482 scopus 로고
    • For S and O atoms, the cc-pVDZ basis sets [see JCPSA6 0021-9606 10.1063/1.456153
    • For S and O atoms, the cc-pVDZ basis sets [see T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989)] were adopted.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 20
    • 49249100162 scopus 로고    scopus 로고
    • M. J. Frisch, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
    • (2004)
    • Frisch, M.J.1
  • 21
    • 34250817103 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464304
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1


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