Title
Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters
Document Type
Article
Publication Date
3-24-2011
Abstract
Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, Cu(n)O(n) (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.
Publication Source (Journal or Book title)
The journal of physical chemistry. A
First Page
2087
Last Page
95
Recommended Citation
Bae, G., 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), 2087-95. https://doi.org/10.1021/jp104177q