T 44 The Electronic Structure of Mixed Metcars Ti7MC12 (M = Y, Zr, Nb, …, Ag) / A. A. Sofronov, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii // Russian Journal of Coordination Chemistry. - 2001. - Vol. 27, № 11. - P808-818 : il. - Bibliogr. : p. 818 (34 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МЕТКАРЫ -- ЭЛЕКТРОННАЯ СТРУКТУРА -- СТЕХИОМЕТРИЯ Аннотация: The electronic structures of a series of mixed metallocarbohedrenes (metcars) T7MC12 formed as a result of replacement of the titanium atom in the Ti8C12 metcar by 4d transition metal ions (M = Y, Zr, Nb, É, Ag) are established using the ab initio electron density functional method in the discrete-variational scheme. The dependences of electronic structure, charge distributions, and chemical bonds in the Ti7MC12 metcars on the cluster symmetry (Th or Td) and position of the 4d atom in a molecular cage are discussed. The electronic states of 4d atoms in molecular titanium carbide (Ti8C12 metcar) are compared with those in crystal titanium carbide (cubic TiC phase with rock salt structure). The effect of doping of the T8C12 metcar with 4d atoms on its reactivity is studied. Полный текст |