I-98 Ivanovskaya, V. V. Quantum-chemical modeling of the atomic and electronic structure of thin diamond-like nanocrystallites / V. V. Ivanovskaya, A. L. Ivanovskii // Theoretical and Experimental Chemistry. - 2006. - Vol. 42, № 4. - P207-210 : il. - Bibliogr. : p. 210 (11 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): АЛМАЗОПОДОБНЫЕ НАНОКРИСТАЛЛИТЫ -- КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ Аннотация: The structural and electronic characteristics of thin diamond-like nanocrystallites (with cross-sectional areas 5 < S < 280 Å2) were investigated by the electron density functional tight binding (DFTB) method. A new type of extended “hybrid” (sp3 + sp2 ) nanostructures, in the form of monolithic diamond-like sp3 crystallites encapsulated in a graphite-like sp2 shell, was discovered Полный текст |