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A Dft Study On An Alkali Atom Doped Decahedral Silver Nanocluster For Potential Application In Opto-Electronics And Catalysis
Faculty of Engineering University of Malaya
A systematic study of the structural, electronic and optical properties of the decahedral bimetallic Ag12X cluster is presented in the framework of density functional theory (DFT), where one atom of an alkali metal (X = Li, Na, K, Rb, Cs, Fr) is added, replacing a Ag atom in the decahedral Ag-13 cluster in core (c-doped), vertex (v-doped) and surface (s-doped) positions. Geometrical optimization of the clusters indicated that Li and Na doped clusters exhibited the highest stability. The binding energy (BE), vertical ionization potential (VIP), vertical electron affinity (VEA) and HOMO-LUMO gaps were calculated to compare the electronic stability and …