Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters |
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Authors: | Bae Gyun-Tack Dellinger Barry Hall Randall W |
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Institution: | Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70808, USA. |
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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. |
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