Eugene F Kislyakov

Belarusian State University | BSU · Faculty of Physics

Magnetic moments of the carbododecahedron (C20 fullerene) with charges from (−5) to (+4) (in units of the elementary charge e) were calculated by linear combination of atomic orbitals method at the density functional level. It is established that the C20 in the charge state (−1) and the multiplicity 2 has the lowest total energy, while for charge s...

By using Poincaré–Bogolyubov method the nonlinear equations which describe an electromechanical vibrator based on the graphene nanoribbon are studied. A vibrator is proposed scaled to the molecular level based on the funnel-like tin phthalocyanine macromolecule. We present parameters for this device acting as a generator of electric vibrations.

The motion of a conduction electron in a quasi-one-dimensional wire placed into a dielectric environment with distributed inductance is considered. The possibility of the existence in the wire of an inductive soliton (or inducton) is shown and its parameters are estimated. The inducton current waveform is compressed with an increase of inductance.

Quantum-chemical semi-empirical molecular-orbital calculations of zigzag graphene nanoribbons (nzGNRs) were done for the number of zigzag carbon chains n = 4 and 10. The antiferromagnetic (AFM) nature of zGNRs' ground state was confirmed. The energy difference between AFM and ferromagnetic (FM) states was calculated, and dimerization patterns of th...

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 structu...

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 structu...

The changes of the atomic structure and the band structure at axial elongation of the zigzag (6,0) single-walled carbon nanotube (SWCNT) are calculated by semiempirical molecular orbital method and by tight binding method, respectively. It is found that the zigzag (6,0) SWCNT has the Kekule type structure at the ground state (at the low temperature...

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 alon...

Calculated operating parameters for a novel design of a reed switch (based on cantilevered nanotubes filled with magnetic endofullerenes) show the feasibility of room-temperature operation at 100 mV applied voltage.

The influence of bond length dimerization due to Peierls distortions on totally symmetric vibrations of armchair carbon nanotubes is considered theoretically. It is shown that the radial and tangential motions for quinoid type dimerization are mixed and the radial breathing mode for Kekule type dimerization is splitted.

Multiscale 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. T...

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 insid...

The structure and properties of C20@(8,8)CNT system are explored by quantum chemical and molecular mechanic calculations. The change of the barrier for relative motion of fullerene along the carbon nanotube axis at the Peierls transition is found. The changes of dynamical behavior of the system C20@(8,8)CNT at the transition are discussed.

Semiempirical molecular orbital calculations of the (5,5) armchair carbon nanotube give the Kekule structure in its ground state with two essentially different bonds (the bond lengths difference is 0.003 nm). This is a result of the Peierls distortions leading to tripled (compared with undistorted case) translational period. When the armchair nanot...

A new method is proposed for controlling the motion of nanoelectromechanical systems based on carbon nanotubes. In this method, a single-walled nanotube acquires an electric dipole moment owing to the chemical adsorption of atoms or molecules at open ends of the nanotube. The electric dipole moments of carbon nanotubes with chemically modified ends...

A new method to control the motion of nanotube‐based nanoelectromechanical systems is proposed. Namely, the chemical adsorption of atoms and molecules on the open edges of the single‐walled carbon nanotube leads to the appearance of electric dipole moment. In this case the nanotube can be actuated by a nonuniform electric field. Electric dipole mom...

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...

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 structur...

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-voltag...

A new method is proposed for controlling the motion of nanoelectromechanical systems based on carbon nanotubes. In this method, a single-walled nanotube acquires an electric dipole moment owing to the chemical adsorption of atoms or molecules at open ends of the nanotube and, then, the electric dipole moment thus induced can be set in motion under...

The structure changes of metallic (5,5) carbon nanotube at its expansion are calculated by the molecular orbital method. It is found that the ground state of the non-expanded nanotube is dielectric (phase A) as a result of Peierls distortions. The phase A has the Kekule structure with a triple translation period in comparison with the metallic phas...

New method to control the motion of carbon nanotube-based nanoelectromechanical systems is proposed. Chemosorption of atoms and molecules on open edges of a singlewalled carbon nanotube leads to the appearance of electric dipole moment. In this case the nanotube can be actuated by non-uniform electric field. Electric dipole moments of the carbon na...

The rate of electron-phonon energy transfer at low temperatures has been calculated within the framework of the tight-binding model for the electron spectrum of single-wall "armchair" carbon nanotubes. This rate is proportional to T^2(T - T0), where T and T0 are the electron and phonon temperatures.

We have carried out semiempirical molecular orbital calculations of C^Z+_60 cations and their elongated isomers - C^20+_40 barrelenes. The highest possible metastable charge state of a fullerene ion was found to be C^14+_60. For this charge state the lowest energy isomer is not a spherical buckyball, but an elongated barrelene. For Z ≥ 8, the fissi...

The dc resistivity of a semiconductor quantum wire in an insulator host matrix, caused by the interaction between charge carriers and longitudinal acoustic phonons of the host, is considered. Based on an approximation of the relaxation time, simple analytical expressions for calculating the conductivity were derived for the case of a nondegenerate...

For metallic single-wall carbon nanotubes the free-electron model of electronic structure with finite thickness of the conducting shell is proposed. The band structure calculations in the frame of this model of armchair (n,n) nanotubes (for n = 5-10) show essential similarity with tight-binding description.

The electronic structure, geometry, and potential energy surface of the dication of carbododecahedron C20 2+ have been investigated by the PM3 semiempirical method of molecular orbitals. An analog of the Jahn–Teller dynamic effect for this system is revealed, caused by the repulsion of uncompensated positive charges on carbon atoms (Coulomb distort...

Electronic structure model of the lead phthalocyanine (PbPc) stacking-fault nanostructure is proposed. Semi-empirical molecular orbital calculations show 0.6e charge transfer from the lead atom to the macrocyclic ring of the PbPc molecule. Stack of PbPc molecules is considered as a metal-filled nanotube. This allows for the first time quantitative...

A model of the electron structure of a nanoobject comprising a stack of lead phthalocyanine (PbPc) molecules with stacking faults is proposed. The results of the molecular orbital (MO) calculation indicate that a 0.6e charge is transferred from Pb atom to the Pc macrocycle ring and show that the nanostructure can be considered as a metal-filled nan...

Carbon monolayer nanotubes filled with K, Rb, and Cs atoms, in which every ten carbon atoms captures an electron from the doping atoms, are considered. It is assumed that a positive charge in the bulk of the nanotube and a negative charge on its surface are distributed uniformly so that the potential energy of a conduction electron inside the nanot...

Semiempirical molecular orbital calculations are carried out for the totally symmetric vibrations of the C60 molecule. The calculated equilibrium geometry coincides with the precision experimental data to within measurement error. The ratio of force constants calculated for the two different types of C-C bonds in fullerene is equal to 1.389. A comp...

The geometry and the electron structure of the ground state of a zinc-phthalocyanine (Zn-Pc) molecule are calculated by the MNDO method. The results of calculation are compared with x-ray structural data and with the data on the UV photoelectron spectroscopy of Zn-Pc in the gaseous, phase. Dipole instability of the ground state of Zn-Pc is predicte...

In this report the results of calculations of valence electron charge density of Si (111) surface in the vicinity of adsorbed Li atom are presented. The polarized covalent Li-Si bond formation is demonstrated.

The differential cross sections for the reactions and are measured with a 2.0 GeV/c pion beam in a π+γ coincidence experiment. Calculations in the framework of the unified theory of nuclear disintegration are in qualitative agreement with the experimental data.

In the framework of the unified theory of direct and resonance processes the disintegration of nuclei caused by high-energy electrons and protons is investigated in a wide region of nuclear excitation. As is shown, the coincidence experiments (e, e′N) and (p, p′N) can give important information about the nuclear continuum, in addition to the (e, e′...