The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study.
作者： Masoomeh Omidi , Hamid Reza Shamlouei , Motahareh Noormohammadbeigi
DOI: 10.1007/S00894-017-3243-X
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摘要: Density functional theory (DFT) calculations were used to study the effect of scandium doping on structural, energetic, electronic, linear and nonlinear optical (NLO) properties Be12O12, Mg12O12 Ca12O12 nanoclusters. Scandium (Sc) nanoclusters leads narrowing their E g, which enhances conductance greatly. Also, polarizability (α) first hyperpolarizability (β0) dramatically increased as Be, Mg or Ca atoms are substituted with a Sc atom. Among all clusters, α β0 values for Sc-doped largest. Consequently, atom, well cluster size, electronic was explored. Time dependent (TD)-DFT also carried out confirm values; results show that higher value belongs Ca12O12, has smallest transition energy (ΔEgn). The obtained these clusters can be candidates using in devices NLO materials industry.
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