the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

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