Abstract
The behavior of core 01s levels for low-coordinated (3, 4, 5) oxygen ions on the surface and in the bulk of magnesium oxide has been studied. Mg13O14 2− and Mg14O13 2+ clusters have been calculated by the SCF MS Xα method. Binding energies of 1s oxygen states are found to decrease with lowering coordination. This dependence on coordination is attributed to the larger changes in Madelung potential compared to those of pure electron contributions to the binding energy of electrons in oxygen ion. The coordination dependence of ion oxygen charges and relaxation energies is also discussed.
Similar content being viewed by others
References
S. Coluccia, A. Barton, A. Tench: J. Chem. Soc. Faraday Trans. I,77, 2203 (1981).
M. Anpo, Y. Yamada: Mater. Chem. Phys.,18, 465 (1988).
C. Satoko, M. Tsukada, H. Adachi: J. Phys. Soc. of Japan,45, 1333 (1978).
M. Causa, R. Doveci, E. Kotomin, C. Pisani: J. Phys. Chem. Solid State Phys.,20, 4983 (1987).
M. Tsukada, T. Hoshino: J. Phys. Soc. of Japan,51, 2562 (1982).
S. P. Mehandru, A. B. Andarson, J. F. Brazdil: J. Am. Chem. Soc.,110, 1715 (1988).
E. P. Smirnov, V. N. Filimonov: React. Kinet. Catal. Lett.,13, 367 (1980).
S. Coluccia, A. M. Deane, A. J. Tench: J. Chem. Soc. Faraday Trans. I,74, 2913 (1978).
K. H. Johnson: Adv. Quant. Chem.,7, 143 (1973).
S. Ph. Ruzankin: Zh. Strukt. Khim.,20, 953 (1979).
J. G. Norman, Jr.: J. Chem. Phys.,61, 4630 (1974).
K. Schwarz: Phys. Rev. B,5, 2466 (1972).
S. Ph. Ruzankin, V. I. Adveev: Zh. Strukt. Khim.,20, 951 (1979).
A. G. Anshits, E. N. Voskresenskaya, V. V. Rivanenkov, V. A. Nasluzov, K. M. Neiman: React. Kinet. Catal. Lett.,46, 285 (1992).
D. A. Case, M. Karplus: Chem. Phys. Lett.,39, 33 (1976).
K. Siegbahn, C. Nordling, A. Falman, R. Nordberg, K. Hamrin, J. Hedman, G. Johansson, T. Bergmark, S. E. Karlsson, I. Lindgren, B. J. Lindberg: ESCA: Atomic, Molecular and Solid Structure Studied by Means of Electron Spectroscopy, Nova Acta Reg. Soc. Upsaliensis, ser. IV, Vol. 20 (Stockholm, Almqvist, Wiksells, 1967, p. 260).
V. I. Nefedov, D. Gati, B. F. Dzhurinskii, N. P. Serguchin, Ya. V. Salyn: Zh. Nerog. Khim.,20, 1279 (1975).
A. J. Martin, M. Bilz: Phys. Rev. B,19, 6593 (1979).
T. Matsuda, K. Ishimatsu, M. Sugimoto: React. Kinet. Catal. Lett.,44, 63 (1991).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Mikheeva, E.P., Ruzankin, S.P. & Zhidomirov, G.M. SCF MS Xα calculation for the core level coordination behavior of low-coordinated oxygen ions on the surface of magnesium oxide. React Kinet Catal Lett 51, 357–364 (1993). https://doi.org/10.1007/BF02069078
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF02069078