Abstract
For low-coordinated (N=2,3,4,5) oxygen ions on the surface and in the bulk of magnesium oxide, the behavior of the core O1s- and valence O2s-, O2p-levels is considered. The MgO 10−6 , OMg 10+6 , Mg13O 2−14 , O13Mg 2+14 , Mg4O 6−7 , and OMg 2+2 clusters are calculated by the SCF-Xα-SW method. The binding energies of oxygen 1s-, 2s-, and 2p-states decrease with coordination. This coordination dependence is explained by the greater change of the Madelung potential as compared to variations of the purely electronic terms of the binding energies of oxygen ions. The dependence of oxygen atomic charges and relaxation energies on coordination is also discussed.
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References
S. Coluccia, A. Barton and A. Tench,J. Chem. Soc., Faraday Trans. I,77, 2203–2207 (1981).
M. Anpo and Y. Yamada,Mater. Chem. Phys.,18, 465–471 (1988).
C. Satoko, M. Tsukada and H. Adachi,J. Phys. Soc. Jpn. 45, 1333–1340 (1978).
M. Causa, R. Doveci, E. Kotomin and C. Pisani,J. Phys. C: Solid State Phys. 20, 4983–4990 (1987).
M. Tsukada and T. Hoshino,J. Phys. Soc. Jpn. 51, 2562–2567 (1982).
S. P. Mehandru, A. B. Andarson and J. F. BrazdilJ. Am. Chem. Soc.,110, 1715–1719 (1988).
E. P. Smirnov and V. N. Filimonov,React. Kinet. Catal. Lett.,13, 367–371 (1980).
S. Coliccia, A. M. Deane and A. J. Tench,J. Chem. Soc., Faraday Trans. I,74, 2913–2922 (1978).
K. H. Johnson,Adv. Quant. Chem.,7, 143–185 (1973).
S. Ph. Ruzankin,Zh. Strukt. Khim.,20, 953–954 (1979).
J. G. Norman Jr.,J. Chem. Phys.,61, 4630–4635 (1974).
K. Schwarz,Phys. Rev. B.,5, 2466–2468 (1972).
S. Ph. Ruzankin and V. I. Avdeev,Zh. Strukt. Khim.,20, 951–952 (1979).
S. P. Kowalczyk, F. P. McFeely, L. Ley, V. T. Gritsyna and D. A. Shirley,Solid State Commun,23, 161–169 (1977).
D. A. Case and M. Karplus,Chem. Phys. Lett.,39, 33–38 (1976).
A. G. Anshits, E. N. Voskresenskaya, V. V. Rivanenkov, V. A. Nasluzov and K. M. NeimanReact. Kinet. Catal. Lett.,46, 285–291 (1992).
J. C. Slater,Quantum Theory of Molecules and Solids, Vol. 4, McGraw-Hill, New York (1974).
K. Siegbahn, C. Nordling, A. Falman, R. Nordberg, K. Hamrin, J. Hedman, G. Johansson, T. Bergmark, S.-E. Karlsson, I. Lindgren and B. J. Lindberg,ESCA: Atomic, Molecular, and Solid Structure Studied by Means of Electron Spectroscopy, Nova Acta Regiae Societatis Upsaliensis, Ser. IV, Vol. 20, Almqvist, Wiksells, Stockholm (1967).
V. I. Nefedov, D. Gati, B. F. Dzhurinskii, N. P. Serguchin and Ya. V. Salyn,Zh. Neorg. Khim.,20, 2307–2314 (1975).
J. Q. Broughton and P. S. Bagus,Phys. Rev. B,36, 2813–2830 (1987).
V. I. Nefedov, V. G. Yarzhemsky, A. V. Chuvaev and E. M. Trishkina,J. Electron. Spectrosc. Relat. Phenom.,46, 381–404 (1988).
V. A. Lobach, B. E. Kulyabin, V. P. Zhukov and N. I. Medvedeva,Phys. Status Solidi (b) 158, 239–248, (1990).
T. Matsuda and M. Sugimoto,React. Kinet. Catal. Lett.,44, 69–73 (1991).
A. J. Martin and M. Bilz,Phys. Rev. B,19, 6593–6600 (1979).
L. M. Brescansin and L. G. Ferreira,Phys. Rev. B.,20, 3415–3421 (1979).
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Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 1, pp. 16–26, January–February, 1995.
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Mikheeva, E.P., Ruzankin, S.F. & Zhidomirov, G.M. Coordination behavior of the core and valence levels of low-coordinated oxygen ions on the surface of magnesium oxide. J Struct Chem 36, 13–22 (1995). https://doi.org/10.1007/BF02577744
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DOI: https://doi.org/10.1007/BF02577744