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Density Functional Calculation of the Structure and Electronic Properties of CunOn (n=1-4) Clusters

  • Gyun-Tack Bae
  • Randall W. Hall
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5545)

Abstract

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.

Keywords

Density functional theory copper oxide clusters 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  • Gyun-Tack Bae
    • 1
  • Randall W. Hall
    • 1
  1. 1.Department of ChemistryLouisiana State UniversityBaton RougeUSA

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