Ligand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density Functional Theory Study

[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,

Disciplines :

Chemistry

Author, co-author :

Periyasamy, Ganga ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Remacle, Françoise ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique

Language :

English

Title :

Ligand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density Functional Theory Study

Publication date :

2009

Journal title :

Nano Letters

ISSN :

1530-6984

eISSN :

1530-6992

Publisher :

American Chemical Society, Washington, United States - District of Columbia

Volume :

Issue :

Pages :

3007-3011

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 05 January 2010

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