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