Title

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

Document Type

Article

Journal or Conference Title

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.

Publisher Statement

Originally published as Bae, G. T., Dellinger, B., & Hall, R. W. (2011). Density Functional Calculation of the Structure and Electronic Properties of Cu n O n (n= 1− 8) Clusters. The Journal of Physical Chemistry A, 115(11), 2087-2095.