Encapsulation of an f-block metal atom/ion to enhance the stability of C-20 with the I-h symmetry

    Authors

    F. C. Meng; Z. W. Zhou; P. L. Zhang; M. Jiang; X. L. Xu; Y. Wang; J. H. Gou; D. Huie;D. Die

    Comments

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    Abbreviated Journal Title

    Phys. Chem. Chem. Phys.

    Keywords

    HOMO-LUMO GAP; 32-ELECTRON PRINCIPLE; CORRELATION-ENERGY; GOLDEN; FULLERENE; ELECTRON-DENSITY; CLUSTERS; SUPERATOMS; CARBON; APPROXIMATION; SYSTEMS; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

    Abstract

    Based on the density functional theory, the geometric and electronic structures, chemical stability, and bonding properties of the endohedral metallofullerenes, M@C-20 (M = Eu3-, Am3-, Gd2-, Cm2-, Tb-, Bk-, Dy, Cf, Ho+, Es+, Er2+, Fm2+, Tm3+, Md3+, Yb4+, No4+, Lu5+, and Lr5+), were investigated. Through encapsulation of an f-block metal atom/ion with 12 valence electrons, the bare C-20 cage with the D-2h point group could be stabilized to a highly symmetrical I-h structure. The calculated values of HOMO-LUMO energy gaps using the B3lYP and BHHLYP functionals ranged from 2.22 to 5.39 eV and from 3.89 to 7.95 eV, respectively. The stability of these metal-encapsulated clusters can be attributed to the 32-electron rule, where the central metal atom's orbitals strongly participated in the t(2u), g(u), t(1u), h(g), and a(g) valence molecular orbitals.

    Journal Title

    Physical Chemistry Chemical Physics

    Volume

    17

    Issue/Number

    6

    Publication Date

    1-1-2015

    Document Type

    Article

    Language

    English

    First Page

    4328

    Last Page

    4336

    WOS Identifier

    WOS:000349005900042

    ISSN

    1463-9076

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