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Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study

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Abstract

The application of the ab initio stochastic search procedure with Saunders “kick” method has been carried out for the elucidation of global minimum structures of a series of Al-doped clusters, NbnAl (1 ≤ n ≤ 10). We have studied the structural characters, growth behaviors, electronic and magnetic properties of NbnAl by the density functional theory calculations. Unlike the previous literature reported on Al-doped systems where ground state structures undergo a structural transition from the Al-capped frame to Al-encapsulated structure, we found that Al atom always occupies the surface of NbnAl clusters and structural transition does not take place until n = 10. Note that the fragmentation proceeds preferably by the ejection of an aluminum atom other than niobium atom. According to the natural population analysis, charges always transfer from aluminum to niobium atoms. Furthermore, the magnetic moments of the NbnAl clusters are mainly located on the 4d orbital of niobium atoms, and aluminum atom possesses very small magnetic moments.

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Acknowledgments

This work was supported by the the National Natural science Foundation of China (Nos. 60838003 and 10774103).

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Authors and Affiliations

  1. College of Engineering, Huaqiao University, Quanzhou, 362021, China

    Huai-Qian Wang, Hui-Fang Li & Jia-Xian Wang

  2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Hui-Fang Li & Xiao-Yu Kuang

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  1. Huai-Qian Wang
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  2. Hui-Fang Li
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  3. Jia-Xian Wang
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  4. Xiao-Yu Kuang
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Correspondence to Huai-Qian Wang.

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Wang, HQ., Li, HF., Wang, JX. et al. Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study. J Mol Model 18, 2993–3001 (2012). https://doi.org/10.1007/s00894-011-1314-y

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  • DOI: https://doi.org/10.1007/s00894-011-1314-y

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