Title

Dft Study Of Ligand Binding To Small Gold Clusters Satyende

Keywords

General theory; Molecular structure; Quantum chemistry

Abstract

The influence of ligands on electronic structure of small gold clusters (Au2, Au4) has been investigated by density functional theory (DFT). Specifically,we study the effect of bonding of four donor ligands (NH3, NMe3, PH3, and PMe3) on cluster geometries and energetics in gas phase and in solution. Performance of five generations of DFT functionals and five different basis sets is assessed. Our results benchmark the importance of the DFT functional model and polarization functions in the basis set for calculations of ligated gold cluster systems. We obtain NMe3 ∼ NH3

Publication Date

3-18-2010

Publication Title

Journal of Physical Chemistry Letters

Volume

1

Issue

6

Number of Pages

927-931

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jz1000193

Socpus ID

77950160787 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/77950160787

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