Geometrical Optimization and Electronic Properties of Li on Xn Nanoclusters

Falah Hassan Hannon

The optimized coordinates has been investigated at ground state, B3LYP, 3-21G basis sets with density functional theory (DFT).  Also optimized parameters such bond lengths, bond angles and dihedral angles have been calculated for all nanoclusters under study. Density of states (DOS) also performed for pure Xn nanoclusters, Lithium on Xn nanoclusters.    Infrared spectra has been carried out for pure Xn nanoclusters and Lithium on Xn nanoclusters, in which (X = Copper (Cu), Chromium (Cr)) and (n = 4 , 6). Some electronically properties have been achieved in this study like electronic states, energy gap, ionization potential and electron affinity. All calculations have been investigated by using Gaussian 09 package.