Methyne Capping in the Boron Buckyball : A Viable Possibility

TL;DR

This study explores the electronic structure of methyne-substituted boron buckyballs, identifying a stable isomer that suggests potential for synthesizing large boron clusters with novel properties.

Contribution

First detailed computational analysis of methyne boron buckyballs, demonstrating the stability of endo-B72(CH)8 and its potential as a new class of boron-based nanostructures.

Findings

Endo-B72(CH)8 is a true minimum with stable structure.

Cohesive energy comparable to B80 boron buckyball.

Potential for synthesizing large boron clusters.

Abstract

We report the electronic structure of methyne boron buckyballs B68(CH)12 and B72(CH)8 obtained by substituting respectively 12 and 8 boron cap atoms by methyne CH groups on the boron buckyball B80. DFT calculations and minimization techniques have been employed to characterize the structural and electronic properties of endo and exo isomers of these molecules in Th symmetry. A vibrational frequencies analysis predicts that only endo-B72(CH)8 corresponds to a true minimum on the potential energy hypersurface with a cohesive energy similar to the boron buckyball. The viable existence of this carboron buckyball opens new perspectives for a synthesis of large boron clusters.