Abstract
The atomic structures, energies of formation, electronic structures, and thermal stabilities (in the temperature range T = 0–3000 K) of novel hybrid boron-nitrogen nanostructures (so-called nanopeapods B12N12@BN-NT) are simulated using the self-consistent density functional tight-binding (DFTB) method. The B12N12@BN-NT nanopeapods are regular linear ensembles of B12N12 boron-nitrogen fullerenes encapsulated in boron-nitrogen nanotubes (BN-NT), such as the (14, 0) nonchiral zigzag BN nanotubes, the (8, 8) nonchiral armchair BN nanotubes, and the (12, 4) chiral BN nanotubes.
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