A periodic ab initio Hartree-Fock calculation on corundum

M. Causà; R. Dovesi; C. Roetti; E. Kotomin; V. R. Saunders

doi:10.1016/0009-2614(87)80800-X

A periodic ab initio Hartree-Fock calculation on corundum

M. Causà^*
, R. Dovesi
, C. Roetti
, E. Kotomin
, V. R. Saunders

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Turin
Daresbury Laboratory

Research output: Contribution to journal › Article › peer-review

59 Citations (Scopus)

Abstract

The electronic structure of corundum (α-Al₂O₃) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

Original language	English
Pages (from-to)	120-123
Number of pages	4
Journal	Chemical Physics Letters
Volume	140
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(87)80800-X
Publication status	Published - 25 Sept 1987

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10.1016/0009-2614(87)80800-X

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abstract = "The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.",

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AU - Causà, M.

AU - Dovesi, R.

AU - Roetti, C.

AU - Kotomin, E.

AU - Saunders, V. R.

PY - 1987/9/25

Y1 - 1987/9/25

N2 - The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

AB - The electronic structure of corundum (α-Al2O3) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially covalent in nature; the atomic charges are -0.73 e and +1.09 e for O and Al respectively.

UR - https://www.scopus.com/pages/publications/0000889605

U2 - 10.1016/0009-2614(87)80800-X

DO - 10.1016/0009-2614(87)80800-X

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VL - 140

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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A periodic ab initio Hartree-Fock calculation on corundum

Abstract

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