title: Computational quest for spherical C12B68 fullerenes with "magic" π-electrons and quasi-planar tetra-coordinated carbon.
abstract: Inspired by the exciting properties of B80 clusters and the novel chemical bonding of planar tetra-coordinated carbon (ptC), we computationally investigated C12B68 clusters by substituting 12 boron atoms to 12 carbon in the B80 framework. Three types of C12B68 configurations, namely core-shell, boron-trapped and fullerene-like, were examined. The fullerene-like C12B68 clusters are featured with multiple quasi-planar tetra-coordinated carbon moieties; though with "magic" (72) number of electrons, they are not highly aromatic due to the limitations of Hirsch's rule for clusters with more than 50 π electrons. These C12B68 fullerenes are not global minima, but the appreciable HOMO-LUMO gaps, spherical aromaticity, and the thermal stability indicate their reasonable stabilities.
authors: Department of Physics, University of Puerto Rico, San Juan, PR, 00923, USA.
authors: Fengyu
authors: F
authors: Li
authors: De-en
authors: DE
authors: Jiang
authors: Zhongfang
authors: Z
authors: Chen
mesh_terms: D001895:Boron / Q000737:chemistry; D002244:Carbon / Q000737:chemistry*; D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D002244:Carbon; D001895:Boron