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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1007/978-1-4614-6528-7_3

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0948-5023

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Computational quest for spherical CSubscript12/

Authors: Fengyu Li Deen Jiang Zhongfang Chen
Publish Date: 2014/02/14
Volume: 20, Issue: 2, Pages: 2085-
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Abstract

Inspired by the exciting properties of B80 clusters and the novel chemical bonding of planar tetracoordinated 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 coreshell borontrapped and fullerenelike were examined The fullerenelike C12B68 clusters are featured with multiple quasiplanar tetracoordinated 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 HOMOLUMO gaps spherical aromaticity and the thermal stability indicate their reasonable stabilitiesThis work was supported by the National Science Foundation Grants EPS1010094 and DoD Grant W911NF1210083 Work at ORNL DFTbased basinhopping search was supported by the US Department of Energy Office of Science Basic Energy Sciences Chemical Sciences Geosciences and Biosciences Division this research used resources of the National Energy Research Scientific Computing Center NERSC which is supported by the Office of Science of the US Department of Energy under contract no DEAC0205CH11231

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