Semiempirical study of electronic and bonding properties of cobalt silicide clusters

✍ Scribed by German Urbina-Villalba; Leonardo J. Rodriguez; German R. Castro; Fernando Ruette

• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 692 KB
• Volume: 13
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540130711

✦ Synopsis

Abstract

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 CoSi 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.