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Journal of Nanomaterials
Volume 2012 (2012), Article ID 518593, 8 pages
http://dx.doi.org/10.1155/2012/518593
Research Article

An Investigation of Electronic Structure and Aromaticity in Medium-Sized Nanoclusters of Gold-Doped Germanium

1School of Natural and Applied Sciences, Northwestern Polytechnical University, Shaanxi, Xi'an 710072, China
2School of Chemistry and Chemical Engineering, Xi'an University of Arts and Science, Shaanxi, Xi'an 710072, China
3Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo (UiO), P.O. Box 1033, Blindern, 0315 Oslo, Norway

Received 19 October 2012; Accepted 3 November 2012

Academic Editor: Su Chen

Copyright © 2012 Xiao-Jun Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The electronic property and aromaticity of endohedrally doped and clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight -electrons satisfying the counting rule with . A popular nucleus-independent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. In addition, the electronic features and chemical bonding of the two clusters are analyzed with the help of the density of states (DOS) and electron localization function (ELF), and the majority of Ge–Ge bonds on the cage show more covalent characters.