Theoretical study of small MgO clusters

S. Moukouri; C. Noguera

doi:10.1007/BF01436606

Theoretical study of small MgO clusters

S. Moukouri, C. Noguera

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

42 Scopus citations

Abstract

We report a self consistent tight binding calculation of the cohesion energy of small MgO clusters, up to 12 atoms. We discuss the size variation of the charges, the bond lengths, the electronic gaps. For the first time, we predict the existence of a strong dimerization of the bond length in the small clusters. We underline the consequences of the competition between covalent and electrostatic effects in these ionocovalent systems.

Original language	English
Pages (from-to)	71-79
Number of pages	9
Journal	European Physical Journal D
Volume	24
Issue number	1
DOIs	https://doi.org/10.1007/BF01436606
State	Published - 1 Mar 1992
Externally published	Yes

Keywords

35.20.B, D
36.40.d

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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10.1007/BF01436606

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AB - We report a self consistent tight binding calculation of the cohesion energy of small MgO clusters, up to 12 atoms. We discuss the size variation of the charges, the bond lengths, the electronic gaps. For the first time, we predict the existence of a strong dimerization of the bond length in the small clusters. We underline the consequences of the competition between covalent and electrostatic effects in these ionocovalent systems.

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KW - 36.40.d

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M3 - Article

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Theoretical study of small MgO clusters

Abstract

Keywords

ASJC Scopus subject areas

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