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Selected Works of Randall W. Hall
Article
Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters
The Journal of Physical Chemistry (2011)
  • Gyun-Tack Bae, Department of Chemistry, Louisiana State University, Baton Rouge
  • Randall W. Hall, Department of Chemistry, Louisiana State University, Baton Rouge
  • Barry Dellinger, Department of Chemistry, Louisiana State University, Baton Rouge
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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.
Disciplines
Publication Date
2011
DOI
10.1021/jp104177q
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.
Citation Information
Gyun-Tack Bae, Randall W. Hall and Barry Dellinger. "Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters" The Journal of Physical Chemistry Vol. 115 Iss. 11 (2011) p. 2087 - 2095 ISSN: 0022-3654
Available at: http://works.bepress.com/randall_hall/2/