Ligand and solvation effects on the electronic properties of Au55 clusters: a density functional theory study.
The electronic properties of the neutral, positively and negatively charged bare Au(55), passivated Au(55)(PH(3))(12), Au(55)(PH(3))(12)Cl(6), and solvated Au(55)(PH(3))(12)Cl(6) 54 H(2)O clusters are studied using density functional theory. The presence of Cl atoms in the ligand shell favors a nonmetallic behavior while a more metallic behavior is induced by explicit solvation of Au(55)(PH(3))(12)Cl(6) with water molecules. The trends observed in the electronic properties upon ligation and solvation are in agreement with experimental studies.
Periyasamy
Ganga
G
Department of Chemistry, B6c, University of Liege, B-4000 Liège, Belgium.
Remacle
F
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