E 58 Enyashin, A. N. Electronic structure of extended titanium carbide nanocrystallites / A. N. Enyashin, A. I. Ivanovskii // Journal of Structural Chemistry. - 2006. - Vol. 47, № 3. - P549-552 : il. - Bibliogr. : p. 552 (8 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБИД ТИТАНА -- НАНОКРИСТАЛЛЫ -- ЭЛЕКТРОННАЯ СТРУКТУРА Аннотация: The electronic band structure and stability of extended nanocrystallites (NCs) of titanium monocarbide TiC were investigated by the electron density functional–tight binding (DFTB) technique. The stability of prismatic NCs increases with the number of atomic layers; the electronic spectrum of these compounds changes from semiconductor (for NC of minimal atomic size) to metallike type inherent in crystalline titanium carbide Полный текст |