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Optimized structures of Si 28 and Ba@Si 28 clusters: Ab initio study
Author(s) -
Tsumuraya Kazuo,
Nagano Takatoshi,
Eguchi Haruki,
Takenaka Hiroyuki
Publication year - 2002
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/qua.10396
Subject(s) - cluster (spacecraft) , atom (system on chip) , ab initio , silicon , clathrate hydrate , crystallography , relaxation (psychology) , ab initio quantum chemistry methods , chemistry , electronic structure , quantum chemical , molecular physics , materials science , chemical physics , computational chemistry , molecule , psychology , social psychology , organic chemistry , hydrate , computer science , embedded system , programming language
First‐principle electronic structure calculations are carried out for the Si 28 and endohedral Ba@Si 28 clusters, which are components of the clusters in the silicon clathrate II. We obtain the structurally optimized cage structures of the clusters and the exohedral binding nature of Si atom on the Ba@Si 28 clusters. The hollow Si 28 cluster relaxes into the Si 24 ‐like cluster in the clathrate I, having four exohedral Si atoms outside the hexagon. The hexagons on the Ba@Si 28 cluster deforms into chair‐type with relaxation. The exohedral Si atom is the most stable at the edge center near the top that forms three pentagons. We propose a mechanism of the growth of the clathrates. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003