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

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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Computational Materials Science, 10, 1-4, 463-467

 Record created 2009-10-08, last modified 2018-09-13

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