E 58 Enyashin, A. N. Mechanical and electronic properties of a C/BN nanocable under tensile deformation [] / A. N. Enyashin, A. L. Ivanovskii> // Nanotechnology. - 2005. - V. 16, N 8. - С. 1304-1310. - Bibliogr.: p. 1309-1310 (48 ref.) . - ISSN 0957-4484 Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЭЛЕКТРОННЫЕ СВОЙСТВА -- МЕХАНИЧЕСКИЕ СВОЙСТВА -- СВОЙСТВА ЭЛЕКТРОННЫЕ -- СВОЙСТВА МЕХАНИЧЕСКИЕ -- ДЕФОРМАЦИЯ -- НАПРЯЖЕНИЕ -- КАРБОНОВЫЕ НАНОТРУБКИ -- НАНОТРУБКИ КАРБОНОВЫЕ -- БОРОНИТРИДНЫЕ НАНОТРУБКИ -- НАНОТРУБКИ БОРОНИТРИДНЫЕ Аннотация: Atomistic simulations are performed to investigate the structural, mechanical and electronic properties of a coaxial C/BN nanocable under axial elongation using molecular dynamics. Our results show that the mechanism of the breaking process essentially differs from those for initial single-walled carbon and BN nanotubes. The formation of a carbon as well as a -C-B-N-atomic chain connecting two cable fragments before fracture is obtained, and due to such bridges the cable can be stretched until complete rupture up to epsilon max~29% as compared with epsilon max~23% for a single-walled carbon nanotube. After breakage the opposite tips of cable fragments form different individual atomic morphologies and compositions and can have promising potential as electron emitters. The Young moduli of the C/BN cable and C-NT are comparable. An analysis of the electronic structure shows that during tensile deformation the C/BN cable retains the basic electronic characteristics (metallic-like for the inner carbon nanotube and dielectric for the outer BN tube); however, the bandgap between the highest occupied N 2p and lowest unoccupied B 2p states decreases from 4.0 to 1.2 eV |
E 43 Electronic Structure of New Graphyne-Like Boron Nitride Nanotubes / A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii> // Doklady Physical Chemistry. - 2004. - vol. 395, № 1. - P. 62-66 : il. - Bibliogr. : p. 66 (11 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЭЛЕКТРОННАЯ СТРУКТУРА -- НИТРИД БОРА -- НАНОТРУБКИ БОРОНИТРИДНЫЕ -- НАНОТРУБКИ ГРАФИНОПОДОБНЫЕ \\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V. 395, N 1-3, p. 62-66.pdf |
E 58 Enyashin, A. N. Simulation of structural, elastic, and electronic properties of new cubic crystals of carbon and BN nanotubes / A. N. Enyashin, A. L. Ivanovskii> // Journal of Structural Chemistry. - 2008. - Vol. 49, № 6. - P994-1000 : il. - Bibliogr. : p. 999-1000 (36 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НАНОТРУБКИ БОРОНИТРИДНЫЕ -- КАРБОНОВЫЕ НАНОТРУБКИ Аннотация: Models of new cubic crystals from carbon and boron-nitrogen (BN) nanotubes are proposed. Within electronic density functional theory, their structural, elastic, and electronic properties are studied. These isotropic nanotubular crystals are found to have extremely high elastic modules B (~490-650 GPa) and low compressibility beta (~0.0020-0.0015 1/GPa) and maintain the conductivity typical of their “building blocks,” i.e. isolated carbon and BN nanotubes Полный текст |
Q 23 Quantum-Chemical Simulation of New Hybrid Nanostructures: Small Fullerenes C20 and C28 in Single-Walled Boron-Nitrogen Nanotubes / V. V. Ivanovskaya, A. N. Enyashin, A. A. Sofronov, Yu. N. Makurin, A. L. Ivanovskii> // Russian Journal of General Chemistry. - 2004. - Vol. 74, № 5. - P713-720 : il. - Bibliogr. : p. 719-720 (33 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ -- ФУЛЛЕРЕНЫ -- НАНОТРУБКИ БОРОНИТРИДНЫЕ Аннотация: A quantum-chemical simulation of new hybrid nanostructures consisting of regular chains of the small fullerenes C20 and C28 encapsulated into the bulk of achiral zigzag single-walled boron-nitrogen nanotubes [(C20,C28)@BN-NT]. The electronic properties and the nature of interatomic bonds in these nanostructures are analyzed as a function of the fullerene and the distances between fullerenes in the chain and between fullerenes and tube walls. The electronic characteristics of hybrid nanostructures are compared with those of "isolated" fullerenes and nanotubes, and (C20,C28) + BN-NT structures simulating fullerene adsorption on tube surface as the initial stage of (C20,C28)@BN-NT formation Полный текст |