Abstract:Density functional theory (DFT) calculations have been performed to develop a systematic structural analysis of Au 13 L 8 3+ , where L = SCH 3 , SeCH 3 , SCH 2 OCH 3 and S(CH 2) 2 NH 2 , in order to examine the influence of different ligands. Binding energy calculations indicate that the gold core is more stabilized by the ligand in the following sequence S(CH 2) 2 NH 2 > SCH 2 OCH 3 > SeCH 3 > SCH 3. Natural bond orbital (NBO) analysis describes the interaction between the gold and the ligands, showing that t… Show more
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