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research article

First-principles studies of Cu clusters

Massobrio, C.
•
Pasquarello, Alfredo  
•
Car, R.
1996
Surface Review and Letters

Equilibrium geometries and electronic properties of neutral and anionic Cu-n (n = 2, 10) clusters are determined via first-principles calculations which treat s and d electrons on an equal footing. We find cluster shapes similar to those reported in the literature for Na-n clusters, but the highly coordinated structures are energetically preferred. Electronic states with atomic s character are strongly hybridized with d states and located mostly at the band edges. Angular decomposition of the electronic wave functions shows that the predictions of the shell model are followed only approximately in Cu-n clusters. Finally we interpret successfully the photoelectron spectrum of Cu-3(-) by accounting for final-state effects.

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Type
research article
DOI
10.1142/S0218625X9600053X
Web of Science ID

WOS:A1996VH16000053

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

1996

Published in
Surface Review and Letters
Volume

3

Issue

1

Start page

287

End page

291

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/20.500.14299/43376
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