Peipei Li

Positional Isomers of B6C6N6 Nanorings: Stability, Reactivity, and Optical Properties from First Principles

The positional arrangement of BN and CC units in B6C6N6 cyclic nanorings profoundly influences their stability, electronic structure, optical response, and reactivity. Here, we comparatively investigate eight positional isomers (C1–C8) using DFT and TD-DFT calculations. Among C1–...