E 58 Enyashin, A. N. Structural and electronic characteristics of endohedral metallofullerenes: Y2C2@C82 and Y2@C84 isomers / A. N. Enyashin, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2004. - Vol. 40, № 5. - P273-276 : il. - Bibliogr. : p. 276 (10 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МЕТАЛЛОФУЛЛЕРЕНЫ -- ИЗОМЕРЫ Аннотация: A quantum-chemical study was made of the structure and electronic characteristics of the novel endohedral metallofullerene Y2C2@C82 in comparison with the Y2@C84 isomer. The interactions between the encapsulated Y2C2 cluster and the C82 fullerene cage are ionic in nature. The electronic spectrum of Y2C2@C82 differs greatly from the "parent" C82 fullerene and has a metal-like form. The results are compared with existing experimental data Полный текст |