Au@Si-n: Growth behavior, stability and electronic structure

The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into the interior site forming Au@Si-12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si-12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si-12 attractive for cluster-assembled materials.

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We gratefully acknowledge financial support from the 973 Project in China under Grant No. 2006CB605101. And we would like to thank Prof. Chen Nan-Xian and Shen Jiang for helpful discussions and Dr. N.E. Davison for his help with the language. This work was supported by the National Natural Science Foundation of China (Grant No. 10874039), the Natural Science Foundation of Hebei Province (No. A2008000134).

国内

We gratefully acknowledge financial support from the 973 Project in China under Grant No. 2006CB605101. And we would like to thank Prof. Chen Nan-Xian and Shen Jiang for helpful discussions and Dr. N.E. Davison for his help with the language. This work was supported by the National Natural Science Foundation of China (Grant No. 10874039), the Natural Science Foundation of Hebei Province (No. A2008000134).