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Erschienen in:
2009 | OriginalPaper | Buchkapitel
Density Functional Calculation of the Structure and Electronic Properties of Cu n O n (n=1-4) Clusters
verfasst von : Gyun-Tack Bae, Randall W. Hall
Erschienen in: Computational Science – ICCS 2009
Verlag: Springer Berlin Heidelberg
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We have performed
ab initio
Monte Carlo simulated annealing simulations and density functional theory calculations to study the structures and stabilities of copper oxide clusters, Cu
n
O
n
(
n
=1-4). We determined the lowest energy structures of neutral, positive and negatively charged copper oxide clusters using the B3LYP/LANL2DZ model chemistry. The geometries are found to undergo a structural change from two- to three-dimensions when
n
= 4 in the neutral clusters. We have investigated the size dependence of selected electronic properties of the binding energies, second differences of the energy, ionization potentials, electron affinities, and HOMO-LUMO gaps. We also have investigated fragmentation channels and charge distributions.