Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters
Journal or Conference Title
The Journal of Physical Chemistry
Natural Sciences and Mathematics
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.
Bae, Gyun-Tack; Hall, Randall; and Dellinger, Barry, "Density Functional Calculation of the Structure and Electronic Properties of CunOn (n = 1−8) Clusters" (2011). Collected Faculty and Staff Scholarship. 203.
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