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Publication Detail

Title: Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters.

Authors: Bae, Gyun-Tack; Dellinger, Barry; Hall, Randall W

Published In J Phys Chem A, (2011 Mar 24)

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 ýýý 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.

PubMed ID: 21361346 Exiting the NIEHS site

MeSH Terms: Copper/chemistry*; Electrons*; Models, Chemical*; Models, Molecular; Molecular Structure

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