Boron Fullerenes: An Electronic Structure Study
ORAL
Abstract
Using \textit{ab initio }calculations, we study electronic structure and frequency modes of B$_{80}$, a member of boron fullerene family made from boron isomorphs of carbon fullerenes with additional atoms in the centers of hexagons. We also investigate geometrical and electronic structural properties of double-rings with various diameters, which are important as building blocks of boron nanotubes, and as the most stable clusters among the studied isomers with no more than 36 atoms. Double-rings also appear as building blocks of B$_{80}$. Furthermore, we investigate the possibility of further stabilizing some of fullerenes by depleting them.
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Authors
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Arta Sadrzadeh
Rice University, Department of Mechanical Engineering and Materials Science, Rice University, Houston, Tx 77005
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Olga Pupysheva
Rice University
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Ihsan Boustani
Berg Univ Gesamthsch Wuppertal
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Boris Yakobson
Rice University, Department of Mechanical Engineering and Materials Science Rice University, and Department of Chemistry, Rice University, Houston Tx 77005