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.

Authors

  • Arta Sadrzadeh

    Rice University, Department of Mechanical Engineering and Materials Science, Rice University, Houston, Tx 77005

  • Olga Pupysheva

    Rice University

  • Ihsan Boustani

    Berg Univ Gesamthsch Wuppertal

  • Boris Yakobson

    Rice University, Department of Mechanical Engineering and Materials Science Rice University, and Department of Chemistry, Rice University, Houston Tx 77005