Title

Effect Of Ligands On The Geometric And Electronic Structure Of Au13 Clusters

Abstract

We have carried out scalar relativistic density functional theory calculations within the projector augmented wave scheme and the pseudopotential approach, to examine the effect of ligands on the geometric and electronic structure of four Au13isomers: planar, flake, cuboctahedral, and icosahedral clusters. We find, in agreement with previous theoretical calculations, that for the clean cluster the planar geometry has the lowest total energy while the icosahedral and cuboctahedral structures undergo Jahn-Teller distortion. On the other hand, when ligated by phosphines, the icosahedron is found to assume the lowest total energy. The rationale for the stabilization of the icosahedron in the ligated Au13cluster is traced to the ligand-induced charge transfer from the surface Au-Au to Au-ligand bonds leading to the formation of a strong Au-ligand covalent bond and introduction of a compressive strain which further weakens the Au-Au bonds. © 2009 American Chemical Society.

Publication Date

7-16-2009

Publication Title

Journal of Physical Chemistry C

Volume

113

Issue

28

Number of Pages

12072-12078

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp811200e

Socpus ID

68149126879 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/68149126879

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