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Minimal size of endohedral singly vanadium-doped aluminum cluster: a density-functional study

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Abstract

Energetically low-lying equilibrium geometric structures and electronic structures of Al n V (n = 2–24) clusters were investigated using density-functional theory within generalized gradient approximation. From the most stable geometric structures, a structural transition with the doped vanadium atom residing from the surface to the interior of the cluster was found from n = 16 to 19. This geometric transition fits well with the early experimental result based on the argon physisorption [S.M. Lang, P. Claes, S. Neukermans, E. Janssens, J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. Due to the geometric transition, average Al-V bond lengths and coordination numbers of V atoms for the most stable structures of Al n V clusters undergo an increases from n = 16 to 19. The relative stabilities, electronic structures, and other relevant properties were also discussed. It was found that doping of a V atom in the Al n cluster strengthen the stability of the framework and the Al4,6,8,10,13,16,19,21V clusters were more stable than their neighbors. Moreover, the Mulliken populations showed that the intra-atomic hybridization exists in both V and Al atoms and charge transfer from Al atoms to V atom were also found in these complexes, which could reflect the Al-V hybridizations. Electronic structure analysis based on the partial density of states reveals stronger Al-V hybridization for the endohedrally doped structures.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, P.R. China

    Yawen Hua & Gang Jiang

  2. College of electrical and information engineering, Southwest University for Nationalities, Chengdu, 610041, P.R. China

    Yiliang Liu

  3. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, 621907, P.R. China

    Jun Chen

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  1. Yawen Hua
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  2. Yiliang Liu
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  3. Gang Jiang
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  4. Jun Chen
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Correspondence to Gang Jiang.

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Hua, Y., Liu, Y., Jiang, G. et al. Minimal size of endohedral singly vanadium-doped aluminum cluster: a density-functional study. Eur. Phys. J. D 67, 267 (2013). https://doi.org/10.1140/epjd/e2013-40306-0

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