Reference : Ligand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density F...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/34562
Ligand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density Functional Theory Study
English
Periyasamy, Ganga [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Remacle, Françoise mailto [Université de Liège - ULg > Département de chimie (sciences) > Laboratoire de chimie physique théorique >]
2009
Nano Letters
American Chemical Society
9
8
3007-3011
Yes (verified by ORBi)
1530-6984
1530-6992
Washington
DC
[en] The electronic properties of the neutral, positively and negatively charged bare Au-55, passivated Au-55(PH3)(12), Au-55(PH3)(12)Cl-6, and solvated Au-55(PH3)(12)Cl-6 54 H2O 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(PH3)(12)Cl-6 with water molecules. The trends observed in the electronic properties upon ligation and solvation are in agreement with experimental studies,
http://hdl.handle.net/2268/34562
10.1021/nl901430k

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