Theoretical investigation of small MgO, CaO and NaCl clusters

Samuel Moukouri; Claudine Noguera

doi:10.1007/BF01425663

Theoretical investigation of small MgO, CaO and NaCl clusters

Samuel Moukouri, Claudine Noguera

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Abstract

We study the size dependence of the electronic and structural properties of small MgO, CaO and NaCl clusters (up to 12 atoms), thanks to a selfconsistent tight binding approach in which we treat electrostatic and covalent effects on the same level. We discuss the conditions under which the ionic charges get reduced and the interatomic distances are contracted or dimerized.

Original language	English
Pages (from-to)	198-200
Number of pages	3
Journal	European Physical Journal D
Volume	26
Issue number	1 Supplement
DOIs	https://doi.org/10.1007/BF01425663
State	Published - 1 Mar 1993
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/BF01425663

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abstract = "We study the size dependence of the electronic and structural properties of small MgO, CaO and NaCl clusters (up to 12 atoms), thanks to a selfconsistent tight binding approach in which we treat electrostatic and covalent effects on the same level. We discuss the conditions under which the ionic charges get reduced and the interatomic distances are contracted or dimerized.",

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author = "Samuel Moukouri and Claudine Noguera",

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AU - Moukouri, Samuel

AU - Noguera, Claudine

PY - 1993/3/1

Y1 - 1993/3/1

N2 - We study the size dependence of the electronic and structural properties of small MgO, CaO and NaCl clusters (up to 12 atoms), thanks to a selfconsistent tight binding approach in which we treat electrostatic and covalent effects on the same level. We discuss the conditions under which the ionic charges get reduced and the interatomic distances are contracted or dimerized.

AB - We study the size dependence of the electronic and structural properties of small MgO, CaO and NaCl clusters (up to 12 atoms), thanks to a selfconsistent tight binding approach in which we treat electrostatic and covalent effects on the same level. We discuss the conditions under which the ionic charges get reduced and the interatomic distances are contracted or dimerized.

KW - 35.20.B, D

KW - 36.40.d

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U2 - 10.1007/BF01425663

DO - 10.1007/BF01425663

M3 - Article

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SN - 0178-7683

VL - 26

SP - 198

EP - 200

JO - European Physical Journal D

JF - European Physical Journal D

IS - 1 Supplement

ER -

Theoretical investigation of small MgO, CaO and NaCl clusters

Abstract

Keywords

ASJC Scopus subject areas

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