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LDA electronic structure calculations on Au 13 cluster
Author(s) -
Lamare L.,
MichelCalendini F.
Publication year - 1997
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(1997)61:4<635::aid-qua4>3.0.co;2-x
Subject(s) - cluster (spacecraft) , electronic structure , chemistry , coupled cluster , molecular orbital , octahedron , relativistic quantum chemistry , gold cluster , scalar (mathematics) , molecular physics , atomic physics , computational chemistry , physics , molecule , crystal structure , crystallography , organic chemistry , computer science , programming language , geometry , mathematics
The electronic structure of the cubo‐octahedral Au 13 cluster was investigated within a self‐consistent molecular‐orbital Slater‐type‐orbital framework. The scalar relativistic calculated density of states (DOS) for the gold cluster under consideration show relatively similar features to those obtained experimentally or theoretically earlier calculated by fully relativistic methods. © 1997 John Wiley & Sons, Inc.