A density functional theory-based study of the electronic structures and properties of cage like metal doped silicon clusters

Ab initio electronic-structure calculations were performed by using density functional theory with polarized basis set (LanL2DZ) within the spin polarized generalized gradient approximation for metal (M = Ti, Zr, Hf) doped Si-n clusters where n varies from 9 to 20. In the first step of the calculation, geometrical optimizations of the nanoclusters have been done. In the next step, these optimized geometries have been used to calculate the binding energy (BE) and HOMO-LUMO gap (Delta E-g) of the clusters. In order to check the stability of the clusters, the second order energy differences of the optimized geometries have been calculated. To study the optical behavior of the clusters, IR and Raman spectra calculation have been done. Further calculations on cation and anion clusters have been done to obtain their ionization potential (IP), electron affinity (EA), and chemical potential. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000657]