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Growth pattern and bonding of copper clusters
Author(s) -
Jug Karl,
Zimmermann Bernd,
Köster Andreas M.
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.976
Subject(s) - molecular orbital , natural bond orbital , atomic orbital , chemistry , cluster (spacecraft) , copper , lone pair , molecular orbital theory , localized molecular orbitals , magic number (chemistry) , density functional theory , molecular physics , non bonding orbital , chemical physics , atomic physics , electronic structure , computational chemistry , molecule , physics , quantum mechanics , organic chemistry , computer science , programming language , electron
Density functional theory calculations of copper cluster Cu n with n =2–10 are analyzed with respect to their molecular orbitals. It is shown that shell type orbitals of s , p , and d character govern the electronic structure growth and have an influence on the geometric structure. They appear as highest occupied molecular orbital, lowest unoccupied molecular orbital, or as orbitals energetically close to these. Their occurrence can explain the magic numbers of shell models. The bonding in such structures can be explained by an analysis of the critical points of the molecular electrostatic potential. Six types of critical points are observed and related to bonds, rings, cages, lone pairs, and their connections. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002