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- Title
Phosphane-stabilized gold clusters: investigation of the stability of [Au<sub>13</sub>(PMe<sub>2</sub>Ph)<sub>10</sub>Cl<sub>2</sub>]<sup>3</sup>.
- Authors
Jia Li; Shu-Guang Wang
- Abstract
Abstract  The phosphane-stabilized gold cluster [Au13(PMe2Ph)10Cl2]3 was studied using density functional theory. The extraordinary stability of the cluster has been attributed to the stability of the gold core and the protection conferred by ligands. Here, five stability factors of the gold core were explained and verified by investigating the Au135 core in detail. Interactions between the gold core and several PR3 ligands (R = Me, H, I, Br, Cl, F) were investigated according to the different electron donor abilities of each ligand; bonding energy between the ligand and the gold core was found to increase with the electronegativity of the R substituent. Furthermore, two other aspects of the ligands were clarified: how the ligand stabilizes the Au135 core, and which kind of ligand provides the best stabilization for the cluster.
- Subjects
METAL clusters; GOLD compounds; DENSITY functionals; LIGANDS (Biochemistry); ELECTRON donor-acceptor complexes; ELECTRONEGATIVITY; CHEMICAL bonds
- Publication
Journal of Molecular Modeling, 2010, Vol 16, Issue 3, p505
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-009-0566-2