I-98 Ivanovskaya, V. V. Quantum-chemical modelling of composite nanomaterials: iron clusters Fen (n = 6, 15, 19) in carbon nanotubes / V. V. Ivanovskaya, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2006. - Vol. 42, № 4. - P239-244 : il. - Bibliogr. : p. 243-244 (11 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НАНОКОМПОЗИТЫ -- КЛАСТЕРЫ ЖЕЛЕЗА -- КАРБОНОВЫЕ НАНОТРУБКИ -- МОДЕЛИРОВАНИЕ Аннотация: The electronic and magnetic characteristics and the stability of composite nanomaterials Fen@C-NT, which represent ordered unidimensional assemblies of iron clusters Fen (n = 6, 15, and 19) inside carbon nanotubes, were analyzed for the first time by the electron density functional tight binding (DFTB) method Полный текст |