A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters
作者： R. Chandiramouli , B. G. Jeyaprakash
DOI: 10.1140/EPJD/E2013-40286-Y
关键词:
摘要: Manganese substituted Cadmium Oxide clusters (Cd n−1O n Mn) for n = 2 to 7 were optimized using B3LYP exchange correlation function with LanL2DZ as basis set. Structures such linear, ring and three dimensional structures study the structural stability along dipole moment, HOMO-LUMO gap, ionization potential, electron affinity, factor, binding energy vibrational intensity. The of structure based on intensity analyzed reported. electronic properties are discussed in terms potential affinity.
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