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Nature of binding in small metal clusters
Author(s) -
Kaplan I. G.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:2<241::aid-qua19>3.0.co;2-s
Subject(s) - van der waals force , chemistry , binding energy , covalent bond , non covalent interactions , atomic orbital , computational chemistry , chemical physics , chemical bond , crystallography , atomic physics , molecule , physics , hydrogen bond , quantum mechanics , organic chemistry , electron
The ab initio many‐body model potentials for the Li 3 and Be 3 clusters are constructed. Analysis of its exchange and dispersion contributions allows to elucidate the nature of binding in these clusters. The Li 3 clusters are formed by the covalent chemical bonding, although the interstitial orbitals revealed in the spin‐coupled studies of Gerratt and coauthors make the binding picture in the Li N clusters far enough from the convential covalent picture. The binding in the Be 3 clusters has a mixed physical and chemical nature: it is provided by the additive van der Waals forces and the nonadditive three‐body exchange forces. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 241–247, 1999