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Semiempirical study of electronic and bonding properties of cobalt silicide clusters
Author(s) -
UrbinaVillalba German,
Rodriguez Leonardo J.,
Castro German R.,
Ruette Fernando
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130711
Subject(s) - cobalt , atomic orbital , silicide , mindo , chemistry , atom (system on chip) , silicon , electronic structure , crystallography , materials science , chemical physics , computational chemistry , inorganic chemistry , electron , physics , molecule , organic chemistry , quantum mechanics , computer science , embedded system
The electronic structure of cobalt silicide clusters Co 7 Si 7 and Si 7 Co 7 was studied in comparison to that of Co 19 and Si 17 clusters under the scope of the MINDO/SR method. Clusters Co 7 Si 7 and Si 7 Co 7 represent the environment of a cobalt atom and that of a silicon atom in the cobalt monosilicide bulk, respectively. It is found that the CoSi bond is essentially sp in character with an indirect participation (by electrostatic interaction) of the cobalt d orbitals. Our calculations show a charge transfer from silicon to the d orbitals of cobalt via sp – sp interaction with an internal sp – d hybridization. The theoretical density of states for cobalt silicide clusters are reported and compared with experimental results of surface spectroscopies. © 1992 by John Wiley & Sons, Inc.