A systematic investigation on the molecular behaviors of boron- or nitrogen-doped C40 cluster

Abstract

A systematic investigation on all possible substituted fullerene isomers of C₃₈B₂, C₃₈N₂ and C₃₈BN has been performed using the semiempirical methods AM1 and MNDO. The heat of formation, stabilization energy, HOMO–LUMO gap, the strain, the absolute hardness and electronegativity have been studied. The calculations show that the order of stability is C₄₀ > C₃₈B₂ > C₃₈BN > C₃₈N₂, which is similar to heterofullerenes C₃₆ though somewhat different from the hetero-C₆₀ cluster. The strain in C₃₈XY rises relative to the C₄₀ cluster according to POAV analysis, and the absolute hardness and the electronegativity of C₄₀ is larger from an application of the HSAB principle. The selectivity of the substitution positions is commonly determined by the conjugative effect and tension. The vibration spectra for the doped fullerenes have been calculated, which could serve as a framework to interpret future experimental results.