Effect of Chemical Order in the Structural Stability and Physicochemical Properties of B₁₂N₁₂ Fullerenes.

ABSTRACT: The effect of chemical order in the structural and physicochemical properties of B₁₂N₁₂ [4,6]-fullerene (BNF) isomers was evaluated using density functional theory and molecular dynamic calculations. The feasibility to find stable BNF isomers with atomic arrangement other than the well-known octahedral T_h-symmetry was explored. In this study, the number of homonuclear bonds in the modeled nanostructures was used as categorical parameter to describe and quantify the degree of structural order. The BNF without homonuclear bonds was identified as the most energetically favorable isomer. However, a variety of BNF arrays departing from T_h-symmetry was determined as stable structures also. The calculated vibrational spectra suggest that isomers with ch

SUBMITTER: Escobedo-Morales A 

PROVIDER: S-EPMC6848210 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature