메뉴 건너뛰기




Volumn 355, Issue 1-3, 1996, Pages 85-99

Photoemission studies of S/Co/Mo(110) and S/Ni/Mo(110) surfaces: Co-and Ni-promoted sulfidation of Mo(110)

Author keywords

Ab initio quantum chemical methods and calculations; Catalysis; Cobalt; Molybdenum; Nickel; Photoelectron spectroscopy; Sulphides; Surface chemical reaction

Indexed keywords

CATALYSIS; CHARGE TRANSFER; CHEMICAL BONDS; COBALT; COMPOSITION EFFECTS; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; NICKEL; PHOTOELECTRON SPECTROSCOPY; PHOTOEMISSION; SURFACE STRUCTURE; TEMPERATURE PROGRAMMED DESORPTION;

EID: 0030165538     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00005-2     Document Type: Article
Times cited : (41)

References (77)
  • 25
    • 0010802032 scopus 로고
    • National Synchrotron Light Source, Brookhaven National Laboratory, Version II, January
    • G.P. Williams, Electron Binding Energies of the Elements; National Synchrotron Light Source, Brookhaven National Laboratory, Version II, January 1992.
    • (1992) Electron Binding Energies of the Elements
    • Williams, G.P.1
  • 51
    • 30244432202 scopus 로고    scopus 로고
    • note
    • The ab initio SCF calculations were carried out using the program HONDO [36]. The non-empirical effective core potentials (ECPs) of Hay and Wadt were used to describe the inner shells of Co, Ni, and Mo [37]. These ECPs are able to reproduce the results of ab initio all electron Hartree-Fock SCF calculations [37]. Mass-velocity and Darwin relativistic effects are incorporated into the ECP used for Mo [37]. The 4s, 4p and 3d atomic orbitals of Co and Ni were explicitly treated by a basis set of three s, two p, and five d primitive Gaussian-type orbitals [37] contracted to two s, one p and two d (3s3p5d/2s1p2d). A basis set obtained through a (3s3p4d/2s1p2d) contraction scheme was used to describe the 5s,5p and 4d atomic orbitals of Mo [38]. The charges and orbital populations reported in Table 1 were calculated through a Mulliken population analysis [39]. For each of the listed clusters, we examined the properties of several possible electronic states with different orbital occupancies and spin multiplicities. The values in Table 1 correspond to those observed for the ground state of each cluster.
  • 52
    • 0003260816 scopus 로고
    • Relativistic and electron correlation effects in molecules and clusters
    • Ed. G.L. Malli; Plenum, New York
    • M. Dupuis, S. Chin and A. Marquez, in: Relativistic and Electron Correlation Effects in Molecules and Clusters; Ed. G.L. Malli; NATO ASI Series (Plenum, New York, 1992).
    • (1992) NATO ASI Series
    • Dupuis, M.1    Chin, S.2    Marquez, A.3
  • 60
    • 85136591366 scopus 로고    scopus 로고
    • note
    • 8 clusters had a cubic structure (cluster II in Fig. 10) with atom-atom distances equal to those in the bulk metals [40]: Mo-Mo, 2.72 Å; Co-Co, 2.50 Å; and Ni-Ni, 2.49 Å.
  • 65
    • 84912979867 scopus 로고
    • (b) M.W. Ruckman, L.Q. Jiang and M. Strongin, J. Vac. Sci. Technol. A 10 (1992) 2551; A 11 (1993) 466.
    • (1993) J. Vac. Sci. Technol. A , vol.11 , pp. 466
  • 68
    • 0027591887 scopus 로고
    • G. Pacchioni and P.S. Bagus, Surf. Sci. 269/270 (1992) 669; 286 (1993) 317.
    • (1993) Surf. Sci. , vol.286 , pp. 317


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.