A first principles density functional investigation of ligand-protected eight atom gold nanoclusters

作者：Paul Jaita^*; Mukherjee Swarnakamal; Saha Dasgupta Tanusri

来源：AIP Advances, 2011, 1(3): 032150.

DOI：10.1063/1.3638066

Based on first principles density functional calculations we have studied the effect of ligand attachment on eight atom gold clusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano Res. 1, 333 (2008)] has instigated this investigation. We have chosen ethyl mercaptan (CH3-CH2SH) as the ligand which is the simplified form of glutathione (HO2CCH2NHCOCH(NH2)-CH2CH2CONHCH(CO2H)-CH2SH). We have analyzed the energetics, sd-hybridization, density of states and charge density distributions of the bare and ligand-capped clusters. Our findings indicate that attachment of ethyl mercaptan ligands on eight atom gold clusters enhances the stability of planar 2D geometries over 3D like structure.

• 出版日期2011-9