arXiv subjects

A. M. Popov

Publications and source records attributed to A. M. Popov.

14 recordsLinked to original sources

arXiv2018

Structural phase transition and band gap of uniaxially deformed (6,0) carbon nanotube

The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure with four types of bonds and difference between lengths of long and short bonds of about 0.005 nm. The structural phase transition is revealed at ~9% elongation, resulting in a quinoid structure with two types of bonds. This structural phase transition is followed by the transition from a narrow gap to moderate gap semiconductor. Validity of the semiempirical PM3 method is discussed.

cond-mat.mes-hall↗

arXiv2018

Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene

The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8) nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

cond-mat.mes-hall↗

arXiv2017

Prospects of odd and even harmonics generation by an atom in high-intensity laser field

New approach to study the spontaneous emission of the atomic system in the presence of the high-intensity laser field is used to study the process of harmonic generation. The analysis is based on the consideration of quantum system interaction with quantized field modes beeing in vacuum state, while the intense laser field is considered classically beyond the perturbation theory. The numerical analysis of the emission from the single one-electron one dimensional atom irradiated by the femtosecond laser pulse of Ti-Sa laser is discussed. It is demonstrated that not only odd but also even harmonics can be emitted if the laser field is strong enough. The origin of appearance of even harmonics is studied. The obtained results are compared with that found in the frames of semiclassical approach widely used to study the harmonic generation. It is found that semiclassical approach is inapplicable in the strong-field limit.

physics.atom-ph↗

arXiv2017

Spectroscopy of the atomic system driven by high intensity laser field

Spontaneous emission of the quantum system driven by a high intensity classical laser field is analyzed. The study is based on the accurate consideration of quantum system interaction with vacuum quantized field modes in the first order of perturbation theory, while the intense laser field is considered classically beyond the perturbation theory. It is demonstrated that the spectrum of the spontaneous emission can be used for analyzing of the strong-field dynamics and structure of the energy spectrum of the atomic system. The obtained data are compared with that obtained in the frames of semiclassical approximation typically used for analyzing of the strong-field dynamics. It is found that the applicability of the semiclassical approach is strictly limited.

physics.atom-ph↗

arXiv2015

Graphene-based nanodynamometer

A new concept of an electromechanical nanodynamometer based on the relative displacement of layers of bilayer graphene is proposed. In this nanodynamometer, force acting on one of the graphene layers causes the relative displacement of this layer and related change of conductance between the layers. Such a force can be determined by measurements of the tunneling conductance between the layers. Dependences of the interlayer interaction energy and the conductance between the graphene layers on their relative position are calculated within the first-principles approach corrected for van der Waals interactions and the Bardeen method, respectively. The characteristics of the nanodynamometer are determined and its possible applications are discussed.

cond-mat.mes-hall↗

arXiv2014

Force and magnetic field sensor based on measurement of tunneling conductance between ends of coaxial carbon nanotubes

The interaction and tunneling conductance between oppositely located ends of coaxial carbon nanotubes are studied by the example of two (11,11) nanotubes with open ends terminated by hydrogen atoms. The Green function formalism is applied to determine the tunneling current through the nanotube ends as a function of the distance between the ends, relative orientation of the nanotubes and voltage applied. The energy favorable configuration of the coaxial nanotubes is obtained by the analysis of their interaction energy at different distances between the nanotube ends and angles of their relative rotation. Using these calculations, a general scheme of the force sensor based on the interaction between ends of coaxial nanotubes is proposed and the relation between the tunneling conductance and measured force is established for the considered nanotubes. The operational characteristics of this device as a magnetic field sensor based on measurements of the magnetic force acting on the coaxial nanotubes filled with magnetic endofullerenes are estimated.

cond-mat.mes-hall↗

arXiv2010

Nanotube-Based NEMS: Control vs. Thermodynamic Fluctuations

Multi-scale simulations of nanotube-based nanoelectromechanical systems (NEMS) controlled by a nonuniform electric field are performed by an example of a gigahertz oscillator. Using molecular dynamics simulations, we obtain the friction coefficients and characteristics of the thermal noise associated with the relative motion of the nanotube walls. These results are used in a phenomenological one-dimensional oscillator model. The analysis based both on this model and the Fokker-Planck equation for the oscillation energy distribution function shows how thermodynamic fluctuations restrict the possibility of controlling NEMS operation for systems of small sizes. The parameters of the force for which control of the oscillator operation is possible are determined.

cond-mat.mes-hall↗

arXiv2010

Magnetically operated nanorelay based on two single-walled carbon nanotubes filled with endofullerenes Fe@C20

Structural and energy characteristics of the smallest magnetic endofullerene Fe@C20 have been calculated using the density functional theory approach. The ground state of Fe@C20 is found to be a septet state, and the magnetic moment of Fe@C20 is estimated to be 8 Bohr magnetons. Characteristics of an (8,8) carbon nanotube with a single Fe@C20 inside are studied in the framework of the semiempirical approach. The scheme of a magnetic nanorelay based on cantilevered nanotubes filled with magnetic endofullerenes is elaborated. The proposed nanorelay is turned on as a result of bending of nanotubes by a magnetic force. Operational characteristics of such a nanorelay based on (8,8) and (21,21) nanotubes fully filled with Fe@C20 are estimated and compared to the ones of a nanorelay made of a (21,21) nanotube fully filled with experimentally observed (Ho3N)@C80 with the magnetic moment of 21 Bohr magnetons. Room temperature operation of (21,21) nanotube based nanorelays is shown.

cond-mat.mes-hall↗

arXiv2010

Interwall conductance in double-walled armchair carbon nanotubes

The dependence of the interwall conductance on distance between walls and relative positions of walls are calculated at the low voltage by Bardeen method for (n,n)@(2n,2n) double-walled carbon nanotubes (DWCNTs) with n = 5, 6, ..., 10. The calculations show that interwall conductance does not depend on temperature (for T < 500 K) and current-voltage characteristic is linear. The conductance decreases by 6 orders of magnitude when the interwall distance is doubled. Thus, depending on the interwall distance, DWCNTs can be used as temperature stable nanoresistors or nanocapacitors.

cond-mat.mes-hall↗

arXiv2010

Uniaxially deformed (5,5) carbon nanotube: Structural transitions

The Kekule structure of the ground state of (5,5) armchair carbon nanotube is revealed by semiempirical molecular orbital calculations. This structure has bonds with two different bond lengths, differing by 0.003 nm. The ground state has tripled (compared to undistorted case) translational period due to Peierls distortions. Two first order structural phase transitions controlled by the tension are predicted at zero temperature. These transitions correspond to 5% and 13% elongations of a uniaxially deformed (5,5) nanotube. The narrow gap semiconductor to metal transition is predicted at 5% elongation of the nanotube.

cond-mat.mes-hall↗

arXiv2009

Ab Initio Calculations of the Walls Shear Strength of Carbon Nanotubes

The dependence of the energy of interwall interaction in double-walled carbon nanotubes (DWNT) on the relative position of walls has been calculated using the density functional method. This dependence is used to evaluate forces that are necessary for the relative telescopic motion of walls and to calculate the shear strength of DWNT for the relative sliding of walls along the nanotube axis and for their relative rotation about this axis. The possibility of experimental verification of the obtained results is discussed.

cond-mat.mes-hall↗

arXiv2009

Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the density functional method. The results of these calculations are the basis for estimating the following physical quantities: shear strengths and diffusion coefficients for relative sliding along the axis and rotation of the walls, as well as frequencies of relative rotational and translational oscillations of the walls. The commensurability-incommensurability phase transition is analyzed. The length of the incommensurability defect is estimated on the basis of ab initio calculations. It is proposed that (5,5)@(10,10) double-walled carbon nanotube be used as a plain bearing. The possibility of experimental verification of the results is discussed.

cond-mat.mes-hall↗

arXiv2009

Dissipation and fluctuations in nanoelectromechanical systems based on carbon nanotubes

Tribological characteristics of nanotube-based nanoelectromechanical systems (NEMS) exemplified by a gigahertz oscillator are studied. Various factors that influence the tribological properties of the nanotube-based NEMS are quantitatively analyzed with the use of molecular dynamics calculations of the quality factor (Q-factor) of the gigahertz oscillator. We demonstrate that commensurability of the nanotube walls can increase the dissipation rate, while the structure of the wall ends and the nanotube length do not influence the Q-factor. It is shown that the dissipation rate depends on the interwall distance and the way of fixation of the outer wall and is significant in the case of a poor fixation for the nanotubes with a large interwall distance. Defects are found to strongly decrease the Q-factor due to the excitation of low-frequency vibrational modes. No universal correlation between the static friction forces and the energy dissipation rate is established. We propose an explanation of the obtained results on the basis of the classical theory of vibrational-translational relaxation. Significant thermodynamics fluctuations are revealed in the gigahertz oscillator by molecular dynamics simulations and analyzed in the framework of the fluctuation-dissipation theorem. Possibility of designing the NEMS with a desirable Q-factor and their applications are discussed on the basis of the above results.

cond-mat.mes-hall↗

arXiv1998

Theory, Simulation and Nanotechnological Applications of Adsorption on a Surface with Defects

Theory of adsorption on a surface with nanolocal defects is proposed. Two efficacy parameters of surface modification for nanotechnological purposes are introduced, where the modification is a creation of nanolocal artificial defects. The first parameter corresponds to applications where it is necessary to increase the concentration of certain particles on the modified surface. And the second one corresponds to the pattern transfer with the help of particle self-organization on the modified surface. The analytical expressions for both parameters are derived with the help of the thermodynamic and the kinetic approaches for two cases: jump diffusion and free motion of adsorbed particles over the surface. The possibility of selective adsorption of molecules is shown with the help of simulation of the adsorption of acetylene and benzene molecules in the pits on the graphite surface. The process of particle adsorption from the surface into the pit is theoretically studied by molecular dynamic technique. Some possible nanotechnological applications of adsorption on the surface with artificial defects are considered: fabrication of sensors for trace molecule detection, separation of isomers, and pattern transfer.

physics.chem-ph↗