Characteristics of Electron Density Distributions in Metal Oxides


Article Preview

The electron density distributions in a series of metal oxides are calculated using the DV-Xα molecular orbital method. It is found that the logarithm of the electron density, logρ(r), decreases with the distance, r, from the oxygen nucleus, while keeping a constant slope relevant to oxygen atom. The magnitude of the slope is about 15.75 for O-1s electrons, and about 6.61 for O-2s, 2p electrons, being nearly close to the respective values of 16 and 8, expected from the radial distribution functions of hydrogen-like atom containing only one electron. The extent of the region for the O-2s, 2p electrons changes with metal species in the oxides, but the slope remains unchanged. Furthermore, it is shown that the nature of the chemical bonding is well represented in log (ρ minZ-3) vs. 2(Z/n) rminb plots, where ρmin is the minimum electron density, rmin is the distance r at ρmin, Z is the atomic number, and n is the principal quantum number.



Materials Science Forum (Volumes 449-452)

Edited by:

S.-G. Kang and T. Kobayashi




M. Morinaga et al., "Characteristics of Electron Density Distributions in Metal Oxides", Materials Science Forum, Vols. 449-452, pp. 77-80, 2004

Online since:

March 2004




[1] R. S. Mulliken: J. Chem. Phys., 23 (1955), p.1841.

[2] R. S. Mulliken: J. Chem. Phys., 23 (1955), p.2338.

[3] R. F. W. Bader and H. Essen: J Chem. Phys., 80 (1984), p. (1943).

[4] J.C. Slater: The Calculation of Molecular Orbitals (Wiley, New York, 1979).

[5] F. W. Averill and D.E. Ellis: J. Chem. Phys., 59 (1973), p.6413.

[6] H. Adachi, M. Tsukada, C. Satoko: J. Phys. Soc. Jpn., 45 (1978), p.875.

[7] M. Morinaga, N. Yukawa and H. Adachi: J. Phys. Soc. Jpn., 53 (1984), p.653.

[8] R. D. Shannon: Acta Crystallogr., A32 (1976), p.751.