화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.11, 2087-2095, 2011
Density Functional Calculation of the Structure and Electronic Properties of CunOn (n=1-8) Clusters
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.