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A study uses density functional theory calculations to demonstrate that C38N12, just as C48N12, could be a stable N-dopant of C70. Results reveal that the chemical stability of C48N12 and C58N12, with respect to oxygenation, is not significantly different from that of C70, thereby indicating that the N-dopant would not easily be oxygenated in air under normal conditions by considering many different isomers of the product.

Density functional theory (DFT) calculations are used to investigate the relative stabilities of all isomers of [Sc.sub.3]N@[C.sub.67]B and [Sc.sub.3]N@[C.sub.67]N as well as those of stable isomers of [Sc.sub.3]N@[C.sub.66]BN. It is concluded that the relative stabilities of various isomers of the BN-substituted fullerenes are understood in terms of the combined electrostatic effects in the B- and N-substitutions of [Sc.sub.3]N@[C.sub.68] complemented by a specific local preference in the N-substitution and the formation of a B-N bond.

Multiwalled boron carbonitride (BCN) nanotubes with two different structures are synthesized. Results suggest that there is negligible binding between the C and B/N atoms, indicating the segregation of the C layers from the BN nanotubes.