Вид документа : Статья из журнала Шифр издания : 54/E 58 Автор(ы) : Enyashin A. N., Ivanovskii A. L. Заглавие : New Self-Intercalated C28, Ti@C28, and Zn@C28Hyperdiamonds: Crystal Structure and Elasticand Electronic Properties Место публикации : JETP Letters. - 2007. - Vol.86, №8. - С. P.537-542: ил. Примечания : Bibliogr. : p. 541 (26 ref.) ISSN: 0021-3640 ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): структура кристаллическая--фуллерены Аннотация: New dense crystal forms of small fullerenes with unusual (combined covalent–van der Waals) atomic bonding, namely, the so-called self-intercalated hyperdiamonds (SIHDs) are suggested. The SIHD systems consist of C28 fullerenes and Ti@C28 and Zn@C28 endofullerenes compacted into diamond lattices, in which the voids are filled with the same fullerenes. The electron density functional method in the tight binding approximation is applied to simulate the structure and to calculate the elasticity parameters, electronic characteristics, and formation energy of C28, Ti@C28, and Zn@C28SIHDs. It is found that the values of the bulk modulus of the SIHDs are much (2.3–2.7 times) greater than those of the initial hyperdiamonds. It is found that the C28 SIHD is a semiconductor with a band gap of about 1.3 eV, whereas the Ti@C 28 and Zn@C28 SIHDs exhibit metal-like electronic spectra. For the alternative diamond-like C28 phases (hyperdiamond, hyperlonsdaleite, and SIHD), the theoretical shape of the x-ray diffraction spectra is calculated Держатели документа: Центральная научная библиотека УрО РАН Доп.точки доступа: Ivanovskii, A. L.