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  4. A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory
 
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research article

A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory

Massobrio, C.
•
Pasquarello, Alfredo  
•
Dal Corso, A.
1998
Computational Materials Science

Neutral and anionic Cu-n clusters (Cu-2, Cu-3, Cu-6 and Cu-7(-)) are studied within density functional theory via (a) the local-density approximation (LDA) and (b) the generalized-gradient approximation (GGA) of Perdew and Wang (GGA-PW) for exchange and correlation. GGA reduces by similar to 20% the binding energies, while the bond lengths are increased by similar to 3-4%. The different levels of GGA approximation, involving optimization of the electronic density and/or of the geometry, are shown in detail. In the case of Cu-6 the GGA configurational ground state is a planar structure of D-3h symmetry. This result differs from the one obtained by LDA, where the three different isomers (one two-dimensional and two three-dimensional) were found to lie within 0.04 eV. Copyright (C) 1998 Elsevier Science B.V.

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Type
research article
DOI
10.1016/S0927-0256(97)00124-9
Author(s)
Massobrio, C.
•
Pasquarello, Alfredo  
•
Dal Corso, A.
Date Issued

1998

Published in
Computational Materials Science
Volume

10

Issue

1-4

Start page

463

End page

467

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/20.500.14299/43392
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