Вид документа : Статья из журнала Шифр издания : 54/I-98 Автор(ы) : Ivanovskaya V. V., Enyashin A. N., Ivanovskii A. L. Заглавие : Nonempirical Calculations of the Electronic of New Boron Nitride Graphyne-like Nanotubes Место публикации : Russian Journal of Physical Chemistry A. - 2006. - Vol. 80, № 3. - С. 372-379: il. Примечания : Bibliogr. : p. 379 (25 ref.) ISSN: 0036-0244 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): неэмпирические расчеты--нитрид бора--графеноподобные нанотрубки Аннотация: The nonempirical density-functional tight-binding approach to band structure calculations was used to study the structural and electronic properties of new boron nitride graphyne-like nanotubes (α-BN-NT) constructed on the basis of the atomic motif of α-graphyne. All α-BN tubes were semiconductors with gap widths of 3.8–4.2 eV. The electron energy characteristics of zigzag and armchair α-BN-NTs are discussed in comparison with the known boron nitride graphite-like nanotubes. In addition, the special features of interatomic interactions in α-BN are analyzed using the nonempirical discrete variational method of density functional theory Доп.точки доступа: Enyashin, A. N.; Ivanovskii, A. L.; Ивановский Александр Леонидович