The electronic structures and properties of transition metal-doped silicon nanoclusters: A density functional investigation

We report an ab initio all electron molecular-orbital electronic-structure calculation by using density functional theory (DFT) and with polarized basis set (LanL2DZ) within the spin polarized generalized gradient approximation for metal-doped silicon clusters, SinM (n = 14-20 and M = Ti, Zr, Hf). As the first step of calculation, geometrical optimizations of the nanoclusters have been done. In the next step, these optimized geometries are used to calculate the binding energy and HOMO-LUMO gap (band gap) of the clusters. In order to check the dynamical stability of the clusters, IR and Raman spectra have been calculated. Further calculations have been done on cation and anion clusters to obtain ionization potential (IP), electron affinity (EA), chemical potential and chemical hardness of the optimized clusters.