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 |
I-98 Ivanovskaya, V. V. 3d metal nanowires and clusters inside carbon nanotubes: Structural, electronic, and magnetic properties [Text] / V. V. Ivanovskaya, C. Kohler, G. Seifert> // Physical Review B: Condensed Matter and Materials Physics. - 2007. - Vol. 75, № 7. - P075410/1-075410/7. - Библиогр. : с. 075410/7 (42 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБОНОВЫЕ НАНОТРУБКИ -- МАГНИТНЫЕ СВОЙСТВА Аннотация: The structure and the properties of the quasi-one-dimensional composites, i.e., carbon nanotubes filled with nanowires or clusters of 3d metals (M=Ti, Fe, and Zn), have been studied in the framework of the density functional-based tight binding method. We show that the accommodation of nanosized metal species inside carbon nanotubes (CNTs) may lead to essential changes of the structural, magnetic, and electronic properties ofthe CNTs and the metal species. Especially, we examined the effect of interactions between iron and carbonatoms on the electronic and magnetic properties of the Fen@CNT composites by comparing with freestandingFe wires and clusters. Our calculations support the increasing of the magnetic moments for both wires as well as clusters encapsulated in CNTs in comparison with bulk bcc Fe and show a strong dependence of magnetic moments on the thickness of the wires and on the size of clusters Полный текст |
E 58 Enyashin, A. N. Coulomb Interactions and the Problem of Stability of Inorganic Nanotubes / A. N. Enyashin, Yu. N. Makurin, A. L. Ivanovskii> // Doklady Physical Chemistry. - 2004. - vol. 399, № 2. - P. 293-297 : il. - Bibliogr. : p. 297 (12 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НЕОРГАНИЧЕСКИЕ НАНОТРУБКИ -- КАРБОНОВЫЕ НАНОТРУБКИ -- МЕТОД КУЛОНОМЕТРИЧЕСКОГО ТИТРОВАНИЯ \\\\Expert2\\nbo\\Doklady Physical Chemistry\\2004, V.399, N 2, p. 293-297.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 |
E 58 Enyashin, A. N. Atomic Structure and Electronic Properties of Nanopeapods: Isomers of Endohedral Dititanofullerenes Ti2@C80 in Carbon Nanotubes / A. N. Enyashin, A. L. Ivanovskii> // Russian Journal of Inorganic Chemistry. - 2006. - Vol. 51, № 9. - P1483-1492 : il. - Bibliogr. : p. 1491-1492 (44 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НАНОПИПОДЫ -- ДИТИТАНОФУЛЛЕРЕНЫ -- КАРБОНОВЫЕ НАНОТРУБКИ Аннотация: The atomic structure, charge and electronic parameters, and energies of formation of new “hybrid” nanostructures–nanopeapods Ti2@C80@C-NTs, regular linear ensembles of seven isomers of endohedral dititanofullerenes Ti2@C80 encapsulated into a carbon zigzag (19.0) nanotube—have been calculated by the selfconsistent density functional tight-binding method (DFTB). The results are discussed in comparison to the “free” isomers of C80fullerenes andTi2 @C80 endofullerenes, as well as to all-carbon nanopeapods, i.e., C80 isomers inside a carbon nanotube (C80@C-NT). It is demonstrated that the type of Ti2@C80 isomer determines the energy effect of its encapsulation into the tube (exo- or endothermic), the orientational arrangement of endofullerenes in the tube, the charge states of the Ti2@C80 and tube atoms, and the electronic properties of nanopeapods (semiconducting or metallic) Полный текст |
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 |