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Papers by Eugene Kislyakov

Research paper thumbnail of A low-voltage magnetic nanorelay design

SPIE Newsroom, 2010

Calculated operating parameters for a novel design of a reed switch (based on cantilevered nanotu... more 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 100mV applied voltage.

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

Chemical Physics Letters, 2012

The atomic and band structures of the (6, 0) zigzag carbon nanotube at its axial elongation are c... more 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.

Research paper thumbnail of Encapsulated

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

Research paper thumbnail of 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 nanot... more 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.

Research paper thumbnail of On the Temperature Dependence of the dc Conductivity of a Semiconductor Quantum Wire in an Insulator

Semiconductors Engl Tr, 2003

ABSTRACT

Research paper thumbnail of Electronic structure of C 20� 10n barrelenes and their ions

Research paper thumbnail of <title>Isomerization and fission of highly charged C<formula><inf><roman>60</roman></inf></formula></title>

Research paper thumbnail of Structural Phase Transitions in (5, 5) Carbon Nanotube Controlled by Its Expansion: Calculations by the Molecular Orbital Method

Physics, Chemistry and Application of Nanostructures, 2007

ABSTRACT The structure changes of metallic (5,5) carbon nanotube at its expansion are calculated ... more ABSTRACT 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 phase (phase C). Two structural first order phase transitions are revealed. The transition between the phase A and intermediate phase B takes place at the elongation of 5%. The transition between the phases B and C takes place at the elongation of 13%. The metastable states are found for the phases A and B.

Research paper thumbnail of Electronic structure of C 20� 10n barrelenes and their ions

Research paper thumbnail of Electromechanical Generator: Going from Micro to Nano Size

Proceedings of International Conference Nanomeeting 2015, 2015

ABSTRACT By using Poincaré–Bogolyubov method the nonlinear equations which describe an electromec... more ABSTRACT 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.

Research paper thumbnail of Electronic Structure of Metallic Single-Wall Carbon Nanotubes: Tight-Binding Versus Free-Electron Approximation

Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003, 2003

ABSTRACT

Research paper thumbnail of A low-voltage magnetic nanorelay design

Realizing the proposed nanorelay requires two separate techniques to be combined: a nanorelay bas... more Realizing the proposed nanorelay requires two separate techniques to be combined: a nanorelay based on cantilevered nanotubes must be fabricated, 7, 8 and the nanotubes must be filled with magnetic endofullerenes. [16] We hope that this will be possible within the next few years.

Research paper thumbnail of Density Functional Calculations of Charge and Magnetic States of Carbododecahedron

Proceedings of International Conference Nanomeeting 2015, 2015

ABSTRACT Magnetic moments of the carbododecahedron (C20 fullerene) with charges from (−5) to (+4)... more ABSTRACT 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 states (−4), (−2) and (+4) the magnetic moment of μ = 2μB (μB is the Bohr magneton) is found. Depending on the charge state and the multiplicity, carbon bonds and the Ih symmetry of the starting structure of the C20 can change substantially. Neutral C20 may have μ = 2μB.

Research paper thumbnail of Switching Effect in Lead Phthalocyanine Nanostructure

Physics, Chemistry and Application of Nanostructures - Reviews And Short Notes To Nanomeeting-2001, 2001

ABSTRACT

Research paper thumbnail of Coulomb Distortion of Carbododecahedron C20 2+

Research paper thumbnail of Isomerization and fission of highly charged C60

Proceedings of SPIE - The International Society for Optical Engineering, 2004

We have carried out semiempirical molecular orbital calculations of C Z+/60 cations and their elo... more We have carried out semiempirical molecular orbital calculations of C Z+/60 cations and their elongated isomers-C20+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&amp;gt;=8, the fission channels C Z+/20+40 - C (Z-2)+/20+20

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

Journal of Nanophotonics, 2010

Research paper thumbnail of Electronic band structure and magnetic states of zigzag graphene nanoribbons: Quantum chemical calculations

Journal of Nanophotonics, 2012

Research paper thumbnail of Fullerene C20 Motion in (8, 8) Carbon Nanotube

Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes - Proceedings of the International Conference on Nanomeeting 2009, 2009

ABSTRACT The structure and properties of C20@(8,8)CNT system are explored by quantum chemical and... more ABSTRACT 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.

Research paper thumbnail of Calculation of the electron structure of zinc phthalocyanine by the method of molecular orbitals

Journal of Applied Spectroscopy, 1999

ABSTRACT

Research paper thumbnail of A low-voltage magnetic nanorelay design

SPIE Newsroom, 2010

Calculated operating parameters for a novel design of a reed switch (based on cantilevered nanotu... more 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 100mV applied voltage.

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

Chemical Physics Letters, 2012

The atomic and band structures of the (6, 0) zigzag carbon nanotube at its axial elongation are c... more 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.

Research paper thumbnail of Encapsulated

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

Research paper thumbnail of 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 nanot... more 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.

Research paper thumbnail of On the Temperature Dependence of the dc Conductivity of a Semiconductor Quantum Wire in an Insulator

Semiconductors Engl Tr, 2003

ABSTRACT

Research paper thumbnail of Electronic structure of C 20� 10n barrelenes and their ions

Research paper thumbnail of <title>Isomerization and fission of highly charged C<formula><inf><roman>60</roman></inf></formula></title>

Research paper thumbnail of Structural Phase Transitions in (5, 5) Carbon Nanotube Controlled by Its Expansion: Calculations by the Molecular Orbital Method

Physics, Chemistry and Application of Nanostructures, 2007

ABSTRACT The structure changes of metallic (5,5) carbon nanotube at its expansion are calculated ... more ABSTRACT 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 phase (phase C). Two structural first order phase transitions are revealed. The transition between the phase A and intermediate phase B takes place at the elongation of 5%. The transition between the phases B and C takes place at the elongation of 13%. The metastable states are found for the phases A and B.

Research paper thumbnail of Electronic structure of C 20� 10n barrelenes and their ions

Research paper thumbnail of Electromechanical Generator: Going from Micro to Nano Size

Proceedings of International Conference Nanomeeting 2015, 2015

ABSTRACT By using Poincaré–Bogolyubov method the nonlinear equations which describe an electromec... more ABSTRACT 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.

Research paper thumbnail of Electronic Structure of Metallic Single-Wall Carbon Nanotubes: Tight-Binding Versus Free-Electron Approximation

Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003, 2003

ABSTRACT

Research paper thumbnail of A low-voltage magnetic nanorelay design

Realizing the proposed nanorelay requires two separate techniques to be combined: a nanorelay bas... more Realizing the proposed nanorelay requires two separate techniques to be combined: a nanorelay based on cantilevered nanotubes must be fabricated, 7, 8 and the nanotubes must be filled with magnetic endofullerenes. [16] We hope that this will be possible within the next few years.

Research paper thumbnail of Density Functional Calculations of Charge and Magnetic States of Carbododecahedron

Proceedings of International Conference Nanomeeting 2015, 2015

ABSTRACT Magnetic moments of the carbododecahedron (C20 fullerene) with charges from (−5) to (+4)... more ABSTRACT 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 states (−4), (−2) and (+4) the magnetic moment of μ = 2μB (μB is the Bohr magneton) is found. Depending on the charge state and the multiplicity, carbon bonds and the Ih symmetry of the starting structure of the C20 can change substantially. Neutral C20 may have μ = 2μB.

Research paper thumbnail of Switching Effect in Lead Phthalocyanine Nanostructure

Physics, Chemistry and Application of Nanostructures - Reviews And Short Notes To Nanomeeting-2001, 2001

ABSTRACT

Research paper thumbnail of Coulomb Distortion of Carbododecahedron C20 2+

Research paper thumbnail of Isomerization and fission of highly charged C60

Proceedings of SPIE - The International Society for Optical Engineering, 2004

We have carried out semiempirical molecular orbital calculations of C Z+/60 cations and their elo... more We have carried out semiempirical molecular orbital calculations of C Z+/60 cations and their elongated isomers-C20+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&amp;gt;=8, the fission channels C Z+/20+40 - C (Z-2)+/20+20

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

Journal of Nanophotonics, 2010

Research paper thumbnail of Electronic band structure and magnetic states of zigzag graphene nanoribbons: Quantum chemical calculations

Journal of Nanophotonics, 2012

Research paper thumbnail of Fullerene C20 Motion in (8, 8) Carbon Nanotube

Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes - Proceedings of the International Conference on Nanomeeting 2009, 2009

ABSTRACT The structure and properties of C20@(8,8)CNT system are explored by quantum chemical and... more ABSTRACT 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.

Research paper thumbnail of Calculation of the electron structure of zinc phthalocyanine by the method of molecular orbitals

Journal of Applied Spectroscopy, 1999

ABSTRACT