E 58 Enyashin, A. N. Structural Defects and Electronic Properties of TiS2 Nanotubes / A. N. Enyashin, A. L. Ivanovskii // Inorganic Materials. - 2005. - Vol. 41, № 10. - P. 1266-1271 : il. - Bibliogr. : p. 1122-1123 (21 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ДЕФЕКТЫ СТРУКТУРНЫЕ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СУЛЬФИД ТИТАНА -- НАНОТРУБКИ Аннотация: Structural models are described for three groups of structural defects in TiS2 nanotubes: those which influence the stoichiometry of nanotubes, the local atomic configuration of their walls, and their local morphology (convex or concave walls). Tight-binding band-structure calculations are used to evaluate the energy and electronic properties of “ideal” and imperfect TiS2 nanotubes. The results suggest that the energetically favored defects are those which increase the inner volume of the tubes. In contrast to ideal TiS2 nanotubes, which are all semiconductors, the tubes containing any of the structural defects considered here have metal-like conductivity |