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  • Title: An ab initio calculation study of silicon and carbon binary clusters C7Si(n) (n = 1-7).
    Author: Zhang J, Lu WC, Zang QJ, Zhao LZ, Wang CZ, Ho KM.
    Journal: J Phys Condens Matter; 2011 May 25; 23(20):205305. PubMed ID: 21540510.
    Abstract:
    Binary C(7)Si(n) (n = 1-7) clusters are studied using density functional calculations at the level of B3LYP/6-311G(d). Lowest-energy structures have been determined theoretically and their properties such as binding energies, second differences in energy and highest-occupied and lowest-unoccupied molecular orbital gaps have been analyzed. It is found that the lowest-energy structures of the C(7)Si(n) (n = 1-7) clusters change from linear to planar when n ≥ 3, and in the planar structures C atoms prefer to form five- and six-membered rings surrounded by extra Si atoms in the form of the C(2)Si units.
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