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

摘要: Abstract 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 generalized gradient approximation for metal-doped silicon clusters, SinM (n = 14–20 M = Ti, Zr, Hf). As first step of calculation, geometrical optimizations nanoclusters have been done. In next step, these optimized geometries are used to calculate binding energy HOMO–LUMO gap (band gap) clusters. order check dynamical stability IR Raman spectra calculated. Further calculations done on cation anion clusters obtain ionization potential (IP), affinity (EA), chemical hardness