I-98 Ivanovskaya, V. V. Structural, elastic and electronic properties of metastable diamond-like Ti, Fe and Zn monocarbides. Density functional-based tight binding calculations [Text] / V. V. Ivanovskaya, I. R. Shein, A. L. Ivanovskii // Diamond and Related Materials. - 2007. - Vol. 16. - P. 243-247 : il. - Bibliogr. : p. 247 (26 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): МОНОКАРБИДЫ МЕТАЛЛОВ -- КАРБИДЫ -- АЛЛОТРОПИЯ -- ПЛОТНОСТЬ -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА УПРУГИЕ Аннотация: Structural, elastic and electronic properties of diamond-like allotropes of Ti, Fe and Zn monocarbides were calculated by means of density functional-based tight binding method (DFTB) and analyzed in comparison with those for cubic (B1) monocarbides. Our results predict that cubic (B1) MC phases are likely to be essentially harder than diamond-like allotropes. We found that all considered phases are paramagnetic metals, except diamond-like TiC which becomes semi-metallic Полный текст |
E 58 Enyashin, A. N. Structural, electronic, cohesive, and elastic properties of diamondlike allotropes of crystalline C40 [Текст] / A. N. Enyashin, A. L. Ivanovskii // Physical Review B: Condensed Matter and Materials Physics. - 2008. - Vol. 77, № 11. - С. 113402/1-113402/4. - Библиогр. : с. 113402/4 (21 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): АЛЛОТРОПИЯ -- АЛМАЗОПОДОБНЫЕ КРИСТАЛЛЫ -- ФУЛЛЕРЕНЫ Аннотация: The atomic models of diamondlike allotropes of crystalline C40 hyperdiamond, hyperlonsdaleite and socalled autointercalated hyperdiamond are offered and using the density-functional based tight-binding method their structural, cohesive, elastic, and electronic properties are predicted as well as their theoretical x-ray diffraction spectra are derived. Among these allotropes the autointercalated hyperdiamond C40 has a unique combined type of both covalent and van der Waals bonding and shows the highest density and hardness Полный текст |
E 58 Enyashin, A. N. Nanosized allotropes of molybdenum disulfide / A. N. Enyashin, S. Gemming, G. Seifert // European Physical Journal Special Topics. - 2007. - Vol. 149. - P103-125 : il. - Bibliogr. : p. 125 (124 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ДИСУЛЬФИД МОЛИБДЕНА -- АЛЛОТРОПИЯ -- НАНОРАЗМЕРНЫЕ СТРУКТУРЫ Аннотация: The present review provides an overview of the rich polymorphism encountered on different length scales within the very versatile material class of transition metal chalcogenides. On the mesoscopic to nanoscopic scale such compounds exhibit a wide variety of nanostructured allotropes with varying dimensionality and competing internal structure, such as nanorods, nanostripes, nanotubes, fullerene-like particles and fullerenes. On the atomistic scale, competing local atomic arrangements within one type of allotrope determine crucially the stability, the chemical potential, and the electronic properties. Thus, any modeling of such structures cannot be restricted to purely classical or quantummechanical approaches, but rather the development of classical models on the basis of electronic-structure calculations is required to fully account for all relevant nano- and meso-scale effects. The main part of this review is dedicated to the stability of such nanosystems in relation with the stable size regimes, with their electronic structure, and the derived analysis of the reactivity and application potential. The calculations explain, why the nano-scale properties of the MoS2 allotropes can be quite different from the bulk ones, and predict novel effects both within and in addition to the established applications of MoS2 compounds in catalysis, tribology, electronics and electrochemistry Полный текст |