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research article

Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study

Massobrio, C.
•
Pasquarello, Alfredo  
•
Car, R.
1995
Chemical Physics Letters

Equilibrium geometries and electronic properties of neutral Cu-n (n = 2, 3, 4, 6, 8, 10) clusters are determined via first principles calculations which treat s and d electrons on an equal footing. Overall, we find ground state and local minimum structures similar to those of Na-n. However, Cu-n clusters tend to prefer more compact arrangements. Electronic states with atomic s-character are strongly hybridized with d-states and located mostly at the band edges. Angular decomposition of the electronic wavefunctions in Cu-n clusters shows that their shell model character is significantly less pronounced than in Na-n clusters.

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Type
research article
DOI
10.1016/0009-2614(95)00394-J
Web of Science ID

WOS:A1995RB39100002

Author(s)
Massobrio, C.
•
Pasquarello, Alfredo  
•
Car, R.
Date Issued

1995

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

238

Issue

4-6

Start page

215

End page

221

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43370
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