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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Optimization of the calculations of the electronic structure of carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 11. - P2196-2202. - ISSN 1063-7834, DOI 10.1134/1.2131167
Примечания : Cited References: 19
Предметные рубрики: MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Ovchinnikov S. G.
Заглавие : Density and thermodynamics of hydrogen adsorbed inside narrow carbon nanotubes
Разночтения заглавия :авие SCOPUS: Density and Thermodynamics of Hydrogen Adsorbed Inside Narrow Carbon Nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 3. - P584-589. - ISSN 1063-7834, DOI 10.1134/1.1687883
Примечания : Cited References: 21. - This study was supported by the federal program “Integration,” project no. Б0017
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITIONS
TRANSPORT
ENERGY
TUBES
Аннотация: A model is proposed for calculating the thermodynamic functions and the equilibrium density of a one-dimensional chain of molecules (atoms) adsorbed inside a narrow nanotube. The model considers both the interaction between introduced atoms (molecules) and their interaction with the nanotube walls. The quantum-mechanical effects resulting in discrete energy levels of a particle and in its smeared position between neighbors are taken into account. In calculating the free energy at a nonzero temperature, the phonon contribution and the particle transitions to excited levels are considered. The model is applied to calculate the thermodynamic parameters of adsorbed hydrogen molecules inside extremely narrow single-wall carbon nanotubes of the (3,3) and (6,0) type. It is shown that external pressure gives rise to a sequence of first-order phase transitions, which change the density of adsorbed hydrogen molecules. (C) 2004 MAIK "Nauka / Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 2. - P402-407. - ISSN 1063-7834, DOI 10.1134/S1063783406020351
Примечания : Cited References: 22
Предметные рубрики: MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ADSORPTION
H-2
TRANSITIONS
TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.
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