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Nonlocal density functional study of mixed copper–cobalt clusters

✍ Scribed by P. Młynarski; M. Iglesias; M. Pereiro; D. Baldomir; L. Wojtczak

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
300 KB
Volume
54
Category
Article
ISSN
0042-207X

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✦ Synopsis

Fully self-consistent spin-polarized nonlocal (GGA) Density Functional calculations of small mixed copper-Cobalt systems are performed with confined to their linear structure geometry optimizations.The core electrons of both atoms have been described by a model potential. An important 3p-3d correlations have been taken fully into account by promoting the 3p shells into a valence basis sets. An analysis of essential d-type bonding mechanisms is made by means of Mulliken populations. The bonding/antibonding nature of HOMO-LUMO interface is discussed in detail.

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