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Sergey V. Dmitriev

Publications and source records attributed to Sergey V. Dmitriev.

At least 19 recordsLinked to original sources
arXiv2025

Structural and helix reversal defects of carbon nanosprings

Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar coronene and kekulene molecules (graphene helicoids and spiral nanoribbons) are analyzed using molecular dynamics simulations. While the tension/compression of such nanosprings has been analyzed in the literature, this study investigates other modes of deformation, including bending and twisting. Depending on the geometric characteristics of the carbon nanosprings, the formation of structural and helix reversal defects is described. It is found that nanosprings demonstrate a significantly higher coefficient of axial thermal expansion than many metals and alloys. These results are useful for designing nanosensors that operate over a wide temperature range.

cond-mat.mes-hall↗
arXiv2023

Localized nonlinear excitations of a columnar chain of coronene molecules

The nonlinear dynamics of a one-dimensional molecular crystal in the form of a chain of planar coronene molecules is analyzed. Using molecular dynamics, it is shown that a chain of coronene molecules supports acoustic solitons, rotobreathers, and discrete breathers. An increase in the size of planar molecules in a chain leads to an increase in the number of internal degrees of freedom. This results in an increase in the rate of emission of phonons from spatially localized nonlinear excitations and a decrease in their lifetime. Presented results contribute to the understanding of the effect of the rotational and internal vibrational modes of molecules on the nonlinear dynamics of molecular crystals.

cond-mat.mes-hall↗
arXiv2022

A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe

Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally functionalized by chemical reactions with various molecules. This work provides a systematic study on the interactions of arsenene with the small molecules, including H2, NH3, O2, H2O, NO, and NO2. It is predicted that O2, H2O, NO, and NO2 are strong acceptors, while NH3 serves as a donor. Importantly, it is shown a negligible charge transfer between H2 and arsenene which is ten times lower than that between H2 and phosphorene and about thousand times lower than that between H2 and InSe and antimonene. The calculated energy barrier for O2 splitting on arsenene is found to be as low as 0.67 eV. Thus, pristine arsenene may easily oxidize in ambient conditions as other group V 2D materials. On the other hand, the acceptor role of H2O on arsenene, similarly to the cases of antimonene and InSe, may help to prevent the proton transfer between H2O and O species by forming acids, which suppresses further structural degradation of arsenene. The structural decomposition of the 2D layers upon interaction with the environment may be avoided due to the acceptor role of H2O molecules as the study predicts from the comparison of common group V 2D materials. However, the protection for arsenene is still required due to its strong interaction with other small environmental molecules. The present work renders the possible ways to protect arsenene from structure degradation and to modulate its electronic properties, which is useful for the material synthesis, storage and applications.

cond-mat.mtrl-sci↗
arXiv2021

Rotobreathers in a chain of coupled elastic rotators

Rotobreathers in the chain of coupled linearly elastic rotators are analyzed. Each rotator is a particle connected by a massless elastic rod with a frictionless pivot; it has two degrees of freedom, length and angle of rotation. The rods of the rotators and the elastic bonds between the nearest rotators are linearly elastic, and the nonlinearity of the system is of a purely geometric nature. It is shown that long-lived rotobreathers can exist if the stiffness of the rods is high enough to create a relatively wide gap in the phonon spectrum of the chain. The frequency of angular rotation of the rotobreather cannot be above the optical band of the phonon spectrum and is in the spectrum gap. Generally speaking, the rotation of the rotobreather is accompanied by radial oscillations, however, one can choose such initial conditions so that the radial oscillations are minimal. Some parameters of rotobreathers with minimal radial vibrations are presented on the basis of numerical simulations. The results obtained qualitatively describe the behavior of physical systems with coupled rotators.

nlin.PS↗
arXiv2021

Effect of discrete breathers on the specific heat of a nonlinear chain

A nonlinear chain with six-order polynomial on-site potential is used to analyze the evolution of the total to kinetic energy ratio during development of modulational instability of extended nonlinear vibrational modes. For the on-site potential of hard-type (soft-type) anharmonicity, the instability of $q=π$ mode ($q=0$ mode) results in the appearance of long-living discrete breathers (DBs) that gradually radiate their energy and eventually the system approaches thermal equilibrium with spatially uniform and temporally constant temperature. In the hard-type (soft-type) anharmonicity case, the total to kinetic energy ratio is minimal (maximal) in the regime of maximal energy localization by DBs. It is concluded that DBs affect specific heat of the nonlinear chain and for the case of hard-type (soft-type) anharmonicity they reduce (increase) the specific heat.

nlin.PS↗
arXiv2021

Equilibration of sinusoidal modulation of temperature in linear and nonlinear chains

The equilibration of sinusoidally modulated distribution of the kinetic temperature is analyzed in the $β$-Fermi-Pasta-Ulam-Tsingou chain with different degrees of nonlinearity and for different wavelengths of temperature modulation. Two different types of initial conditions are used to show that either one gives the same result as the number of realizations increases and that the initial conditions that are closer to the state of thermal equilibrium give faster convergence. The kinetics of temperature equilibration is monitored and compared to the analytical solution available for the linear chain in the continuum limit. The transition from ballistic to diffusive thermal conductivity with an increase in the degree of anharmonicity is shown. In the ballistic case, the energy equilibration has an oscillatory character with an amplitude decreasing in time, and in the diffusive case, it is monotonous in time. For smaller wavelength of temperature modulation, the oscillatory character of temperature equilibration remains for a larger degree of anharmonicity. For a given wavelength of temperature modulation, there is such a value of the anharmonicity parameter at which the temperature equilibration occurs most rapidly.

nlin.PS↗
arXiv2020

Effect of discrete breathers on macroscopic properties of the Fermi-Pasta-Ulam chain

The effect of discrete breathers (DBs) on macroscopic properties of the Fermi-Pasta-Ulam chain with symmetric and asymmetric potentials is investigated. The total to kinetic energy ratio (related to specific heat), stress (related to thermal expansion), and Young's modulus are monitored during the development of modulational instability of the zone boundary mode. The instability results in the formation of chaotic DBs followed by the transition to thermal equilibrium when DBs disappear due to energy radiation in the form of small-amplitude phonons. It is found that DBs reduce the specific heat for all the considered chain parameters. They increase the thermal expansion when the potential is asymmetric and, as expected, thermal expansion is not observed in the case of symmetric potential. The Young's modulus in the presence of DBs is smaller than in thermal equilibrium for the symmetric potential and for the potential with a small asymmetry, but it is larger than in thermal equilibrium for the potential with greater asymmetry. Our results can be useful for setting experiments on the identification of DBs in crystals by measuring their macroscopic properties.

nlin.PS↗
arXiv2020

Collision of $ϕ^4$ kinks free of the Peierls-Nabarro barrier in the regime of strong discreteness

The two major effects observed in collisions of the continuum $ϕ^4$ kinks are (i) the existence of critical collision velocity above which the kinks always emerge from the collision and (ii) the existence of the escape windows for multi-bounce collisions with the velocity below the critical one, associated with the energy exchange between the kink's internal and translational modes. The potential merger (for sufficiently low collision speeds) of the kink and antikink produces a bion with oscillation frequency $ω_B$, which constantly radiates energy, since its higher harmonics are always within the phonon spectrum. Similar effects have been observed in the discrete $ϕ^4$ kink-antikink collisions for relatively weak discreteness. Here we analyze kinks colliding with their mirror image antikinks in the regime of strong discreteness considering an exceptional discretization of the $ϕ^4$ field equation where the static Peierls-Nabarro potential is precisely zero and the not-too-fast kinks can propagate practically radiating no energy. Several new effects are observed in this case, originating from the fact that the phonon band width is small for strongly discrete lattices and for even higher discreteness an inversion of the phonon spectrum takes place with the short waves becoming low-frequency waves. When the phonon band is narrow, not a bion but a discrete breather with frequency $ω_{DB}$ and all higher harmonics outside the phonon band is formed. When the phonon spectrum is inverted, the kink and antikink become mutually repulsive solitary waves with oscillatory tails, and their collision is possible only for velocities above a threshold value sufficient to overcome their repulsion.

nlin.PS↗
arXiv2020

Thermal transport in long-range interacting Fermi-Pasta-Ulam chains

Studies of thermal transport in long-range (LR)interacting systems are currently particularly challenging. The main difficulties lie in the choice of boundary conditions and the definition of heat current when driving systems in an out-of-equilibrium state by the usual thermal reservoirs. Here, by employing a reverse type of thermal baths that can overcome such difficulties, we reveal the intrinsic features of thermal transport underlying a LR interacting Fermi-Pasta-Ulam chain. We find that under an appropriate range value of LR exponent $σ=2$, while a \emph{nonballistic} power-law length ($L$) divergence of thermal conductivity $κ$, i.e., $κ\sim L^α$ still persists, its scaling exponent $α\simeq 0.7$ can be much larger than the usual predictions in short-range interacting systems. The underlying mechanism is related to the system's new heat diffusion process, weaker nonintegrability and peculiar dynamics of traveling discrete breathers. Our results shed light on searching for low-dimensional materials supporting higher thermal conductivity by involving appropriate LR interactions.

cond-mat.stat-mech↗
arXiv2020

2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes

The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations we investigated the effects of rippling a PC monolayer, one of the most stable modifications of layered PC, under large compressive strains. Similar to phosphorene, layered PC was found to have the extraordinary ability to bend and form ripples with large curvatures under a sufficiently large strain applied along its armchair direction. The band gap size, workfunction, and Young's modulus of rippled PC monolayer are predicted to be highly tunable by strain engineering. Moreover, a direct-indirect band gap transition is observed under the compressive strains in a range from 6 to 11%. Another important feature of PC monolayer rippled along the armchair direction is the possibility of its rolling to a PC nanotube (PCNT) under extreme compressive strains. These tubes of different sizes exhibit high thermal stability, possess a comparably high Young's modulus, and a well tunable band gap which can vary from 0 to 0.95 eV. In addition, for both structures, rippled PC and PCNTs, we have explained the changes in their properties under compressive strain in terms of the modification of their structural parameters.

cond-mat.mtrl-sci↗
arXiv2018

Discrete variants of the phi4 model: exceptional discretizations, conservation laws and related topics

Exceptional dicretizations of the phi4 model are reviewed, corresponding conservation laws are reported, and the properties of static and moving discrete kinks are discussed. Different approaches to producing such discretizations are given and unifying perspectives thereof are brought forth. It is also demonstrated that the high kink mobility in the exceptional dicretizations makes it possible to analyze kink-antikink collisions in the regime of high discreteness.

nlin.PS↗
arXiv2018

Effects of Graphene/BN Encapsulation, Surface Functionalization and Molecular Adsorption on the Electronic Properties of Layered InSe: A First-Principles Study

By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE)) on the electronic properties of layered indium selenide (InSe). It was found that an opposite trend of charge transfer is possible for graphene (donor) and BN (acceptor), which is dramatically different from phosphorene where both graphene and BN play the same role (donor). For InSe/BN heterostructure, a change of the interlayer distance due to an out-of-plane compression can effectively modulate the band gap. Strong acceptor abilities to InSe were found for the TCNE and TCNQ molecules. For K, Al and Mg-doped monolayer InSe, the charge transfer from K and Al atoms to the InSe surface was observed, causing an n-type conduction of InSe, while p-type conduction of InSe observed in case of the Mg-doping. The atomically thin structure of InSe enables the possible observation and utilization of the dopant-induced vertical electric field across the interface. A proper adoption of the n- or p-type dopants allows for the modulation of the work function, the Fermi level pinning, the band bending, and the photo-adsorbing efficiency near the InSe surface/interface. Investigation on the adsorption of transition metal atoms on InSe showed that Ti-, V-, Cr-, Mn-, Co-adsorbed InSe are spin-polarized, while Ni-, Cu-, Pd-, Ag- and Au-adsorbed InSe are non-spin-polarized. Our results shed lights on the possible ways to protect InSe structure and modulate its electronic properties for nanoelectronics and electrochemical device applications.

cond-mat.mtrl-sci↗
arXiv2018

A First-Principles Study on the Adsorption of Small Molecules on Antimonene: Oxidation Tendency and Stability

Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In this work, we perform systematical first-principles investigations on the interactions of antimonene with the small molecules CO, NO, NO2, H2O, O2, NH3 and H2. It is found that NO, NO2, H2O, O2, and NH3 serve as charge acceptors, while CO shows a negligible charge transfer. H2 acts as a charge donor to antimonene with the amount of charge transfer being ten times that of H2 on phosphorene. The interaction of the O2 molecule with antimonene is much stronger than that with phosphorene. Surprisingly, the kinetic barrier for the splitting of the O2 molecule on antimonene is low (~0.40 eV), suggesting that pristine antimonene may undergo oxidation in ambient conditions, especially at elevated temperatures. Fortunately, the acceptor role of H2O on antimonene, opposite to a donor role in phosphorene, helps to suppress further structural degradation of the oxidized antimonene by preventing the proton transfer between water molecules and oxygen species to form acids.

cond-mat.mtrl-sci↗
arXiv2018

Interaction of phonons with discrete breather in strained graphene

We numerically analyze the interaction of small-amplitude phonon waves with standing gap discrete breather (DB) in strained graphene. To make the system support gap DB, strain is applied to create a gap in the phonon spectrum. We only focus on the in-plane phonons and DB, so the issue is investigated under a quasi-one-dimensional setup. It is found that, for the longitudinal sound waves having frequencies below 6 THz, DB is transparent and thus no radiation of energy from DB takes place; whereas for those sound waves with higher frequencies within the acoustic (optical) phonon band, phonon is mainly transmitted (reflected) by DB, and concomitantly, DB radiates its energy when interacting with phonons. The latter case is supported by the fact that, the sum of the transmitted and reflected phonon energy densities is noticeably higher than that of the incident wave. Our results here may provide insight into energy transport in graphene when the spatially localized nonlinear vibration modes are presented.

cond-mat.mes-hall↗
arXiv2017

Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd-even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (~ 7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.

cond-mat.mtrl-sci↗
arXiv2017

Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe

Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristic, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses a high chemical stability against oxidation, superior to MoS2. However, the presence of intrinsic Se vacancy (VSe) and light illumination can markedly affect the surface activity. In particular, the excess electrons associated with the exposed In atoms at the VSe site under illumination are able to remarkably reduce the dissociation barrier of O2 to ~0.2 eV. Moreover, at ambient conditions, the splitting of O2 enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H2O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation via the defect-photo promoted oxidations. Such results will be beneficial in developing strategies for the storage of InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers.

cond-mat.mtrl-sci↗
arXiv2017

Discrete breathers assist energy transfer to ac driven nonlinear chains

One-dimensional chain of pointwise particles harmonically coupled with nearest neighbors and placed in six-order polynomial on-site potentials is considered. Power of the energy source in the form of single ac driven particles is calculated numerically for different amplitudes $A$ and frequencies $ω$ within the linear phonon band. The results for the on-site potentials with hard and soft nonlinearity types are compared. For the hard-type nonlinearity, it is shown that when the driving frequency is close to (far from) the {\em upper} edge of the phonon band, the power of the energy source normalized to $A^2$ increases (decreases) with increasing $A$. In contrast, for the soft-type nonlinearity, the normalized power of the energy source increases (decreases) with increasing $A$ when the driving frequency is close to (far from) the {\em lower} edge of the phonon band. Our further demonstrations indicate that, in the case of hard (soft) anharmonicity, the chain can support movable discrete breathers (DBs) with frequencies above (below) the phonon band. It is the energy source quasi-periodically emitting moving DBs in the regime with driving frequency close to the DBs frequency, that induces the increase of the power. Therefore, our results here support the mechanism that the moving DBs can assist energy transfer from the ac driven particle to the chain.

nlin.PS↗