Theoretical study of atomic arrangement in BXCYNZ nanotubular structures

AbstractA theoretical approach was used to study the atomic arrangements of boron carbonitride nanotubes with diameters from 4 to 16 The role played by nitrogen and boron doping in the structural stabilization of these molecular systems was evaluated, and the geometry of carbon and boron carbonitride nanotubes was investigated using quantum chemical methods. The atomic arrangements and chemical compositions of B-C-N tubular structures proposed in the literature (BCN, B3C2N3, and BC2N) were analyzed. The results showed that the energy associated with boron and nitrogen incorporation depends strongly on tube diameter and the B-C-N atomic distribution in the tubular structures