Stabilization of non-typical forms of boron clusters by beryllium doping

Abstract

A new approach to the stabilization of boron fullerenes based on surrounding the boron framework with the beryllium environment is studied using DFT calculations. The stabilizing effect of the beryllium environment is due to the donation of electron density from beryllium atoms to the boron centers leading to filling boron pz orbitals and enforcing π-interaction within the boron cage. Interaction of the beryllium environment with the boron framework gives rise to the formation of two beryllium layers, endohedral and exohedral, which regulate steric conditions and electronic factors conducive to stabilization of the composite structure. The beryllium-doped boron fullerene forms are characterized by higher kinetic and thermodynamic stability surpassing that inherent in the classical triangles-built isomers.