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research article

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

Massobrio, C.
•
Pasquarello, Alfredo  orcid-logo
•
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  orcid-logo
Car, R.
Date Issued

1995

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

238

Issue

4-6

Start page

215

End page

221

Editorial or 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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