Вид документа : Статья из журнала Шифр издания : 54/C 73 Автор(ы) : Enyashin A. N., Bekenev V. L., Ovsyannikova L. I., Rogovoi Yu. I., Pokropivny A. V., Pokropivny V. V., Ivanovskii A. L. Заглавие : Computer Design of Novel Diamond-Like Crystals of Fullerenes C28 and C40: Stability, Crystal Structure, and Elastic and Electronic Properties Место публикации : Nanotechnologies in Russia. - 2008. - Vol. 3, № 1. - С. 79-84: il. Примечания : Bibliogr. : p. 84 (14 ref.) ISSN: 1995-0780 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): алмазоподобные кристаллы--фуллерены Аннотация: Novel dense crystalline modifications of small Cn fullerenes (n= 28, 40), i.e., the so-called autointercalated hyperdiamonds with combined covalent and van der Waals types of Cn–Cn interatomic bonds, are proposed and simulated. The crystal structures of these modifications consist of Cn fullerene molecules forming diamond lattices in which holes are occupied by the same fullerene molecules. The crystal structures, elastic and electronic properties, and energies of formation of the Cn autointercalated hyperdiamonds are calculated using the ensity-functional-based tight-binding (DFTB) method. The bulk moduli of the autointercalated hyperdiamonds are found to increase abruptly as compared to those of the initial hyperdiamonds. It is established that the C28 and C40 autointercalated hyperdiamonds are semiconductors with the band gaps approximately equal to 1.30 and 0.94 eV, respectively Доп.точки доступа: Enyashin, A. N.; Bekenev, V. L.; Ovsyannikova, L. I.; Rogovoi, Yu. I.; Pokropivny, A. V.; Pokropivny, V. V.; Ivanovskii, A. L.; Ивановский Александр Леонидович