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Theoretical Chemistry Accounts

, 132:1300 | Cite as

Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory

  • Giuseppe Zanti
  • Daniel Peeters
Regular Article
Part of the following topical collections:
  1. Theoretical and Computational Chemistry in Belgium Collection

Abstract

Small gold clusters Au m (m ≤ 16) were analyzed step by step using the density functional theory at B3LYP level with a Lanl2DZ pseudopotential to understand the rules governing the structures obtained for the most stable clusters. After a characterization by means of the NBO population analysis and spin densities, the particular electronic structure of such species was confronted to their structural parameters and stability. It appears that the most stable structures can be described in an original way through resonance structures resulting from an analysis of Au m clusters into dimeric Au2 subunits. These are arranged so as to promote: 1. A good overlap between bonding σ and anti-bonding σ* areas belonging to different Au2 units. 2. A cyclic flow of electrons over the whole cluster. This model uses relatively simple chemical concepts in order to justify most of the structures already found in the literature as well as to establish a new approach explaining the structural transition from two- to three-dimensional configurations.

Keywords

Clusters Gold Density functional calculations Electronic structure 

Notes

Acknowledgments

This work was supported by FRIA-F.N.R.S. (Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture-Belgium, fellowship to G.Z.), and F.R.S.-FNRS by its support to access computational facilities (Project FRFC N°2.4502.05 “Simulation numérique. Application en physique de l’état solide, océanographie et dynamique des fluides”).

Supplementary material

214_2012_1300_MOESM1_ESM.doc (64 kb)
Supplementary material 1 (DOC 63 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Institute of Condensed Matter and Nanosciences, Quantum Chemistry GroupUniversité catholique de LouvainLouvain-la-NeuveBelgium

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