Density Functional Calculation of the Structure and Electronic Properties of Cu_nO_n (n = 1−8) Clusters

Authors

Gyun-Tack Bae, Department of Chemistry, Louisiana State University, Baton Rouge
Randall Hall, Department of Chemistry, Louisiana State University, Baton RougeFollow
Barry Dellinger, Department of Chemistry, Louisiana State University, Baton Rouge

Document Type

Article

Source

The Journal of Physical Chemistry

ISSN

0022-3654

Volume

115

Issue

11

First Page

2087

Last Page

2095

Publication Date

1-1-2011

Department

Natural Sciences and Mathematics

Abstract

Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, CunOn (n = 1−8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. For n ≥ 4, the clusters are nonplanar. Selected electronic properties including atomization energies, ionization energies, electron affinities, and Bader charges were calculated and examined as a function of n.

Rights

Copyright © 2011 American Chemical Society. All rights reserved.