Energetic and structural investigation of thorium nanoclusters using first principles calculations

Abstract

In this work, we have studied nanoclusters of thorium (Thn) (n=2-6), using first principles calculation by density functional theory. Out of these nanoclusters, the most stable isomer of Th is found to have square bipyramidal structure (Th6(b)). We have also calculated HOMO-LUMO gap (HLG) and chemical hardness of these nanoclusters, which indicates that these atomic clusters are soften. HLG of most stable nanoclusters of Th first increases from 0.29 eV (n=2) to 0.72 eV (n=4) and then decreases to 0.27 eV (n=6). Further, absorption spectra of these nanoclusters show absorption mainly in infrared (IR) and visible region (UV).In this work, we have studied nanoclusters of thorium (Thn) (n=2-6), using first principles calculation by density functional theory. Out of these nanoclusters, the most stable isomer of Th is found to have square bipyramidal structure (Th6(b)). We have also calculated HOMO-LUMO gap (HLG) and chemical hardness of these nanoclusters, which indicates that these atomic clusters are soften. HLG of most stable nanoclusters of Th first increases from 0.29 eV (n=2) to 0.72 eV (n=4) and then decreases to 0.27 eV (n=6). Further, absorption spectra of these nanoclusters show absorption mainly in infrared (IR) and visible region (UV).