Journal
CHEMICAL PHYSICS
Volume 522, Issue -, Pages 44-54Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2019.02.008
Keywords
Boron clusters; Fullerenes; Beryllium doping; Electron-deficient compounds; Density functional calculations
Funding
- Russian Science Foundation [16-13-10050]
- Russian Science Foundation [16-13-10050] Funding Source: Russian Science Foundation
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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 p(z) orbitals and enforcing pi-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.
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