arXiv subjects

Andrei V. Korol

Publications and source records attributed to Andrei V. Korol.

33 records · Page 2Linked to original sources

arXiv2017

Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C$_{60}$ fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C$_{60}$ fragmentation via preferential C$_2$ emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C$_2$ emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C$_{60}$--C$_{60}$ collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nanoscale and biomolecular systems by means of classical molecular dynamics.

physics.atm-clus↗

arXiv2017

Channeling and radiation of the 855 MeV electrons enhanced by the re-channeling in a periodically bent diamond crystal

Channeling properties and radiation spectra are studied on the grounds of numerical simulations for the 855 MeV electrons in a periodically bent diamond crystal. The bent crystalline profiles are shown to enhance the re-channeling of the projectiles and to produce distinct lines in the radiation spectra. The results obtained are analyzed and contrasted to the properties of the planar channeling and of the channeling in uniformly bent crystals.

physics.acc-ph↗

arXiv2016

Channeling and Radiation of 855 MeV Electrons and Positrons in Straight and Bent Tungsten (110) Crystals

Planar channeling of 855 MeV electrons and positrons in straight and bent tungsten (110) crystal is simulated by means of the \MBNExplorer software package. The results of simulations for a broad range of bending radii are analyzed in terms of the channel acceptance, dechanneling length, and spectral distribution of the emitted radiation. Comparison of the results with predictions of other theories as well as with the data for (110) oriented diamond, silicon and germanium crystals is carried out.

physics.acc-ph↗

arXiv2016

Photoionization of multishell fullerenes studied by ab initio and model approaches

Photoionization of two buckyonions, C$_{60}$@C$_{240}$ and C$_{20}$@C$_{60}$, is investigated by means of time-dependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C$_{60}$@C$_{240}$, calculated in a broad photon energy range, resembles the sum of spectra of the two isolated fullerenes, thus illustrating the absence of strong plasmonic coupling between the fullerenes which was proposed earlier. The calculated spectrum of the smaller buckyonion, C$_{20}$@C$_{60}$, differs significantly from the sum of the cross sections of the individual fullerenes because of strong geometrical distortion of the system. The contribution of collective electron excitations arising in individual fullerenes is evaluated by means of plasmon resonance approximation (PRA). An extension of the PRA formalism is presented, which allows for the study of collective electron excitations in multishell fullerenes under photon impact. An advanced analysis of photoionization of buckyonions, performed using modern computational and analytical approaches, provides valuable information on the response of complex molecular systems to the external electromagnetic field.

physics.atm-clus↗

arXiv2016

Simulation of Channeling and Radiation of 855 MeV Electrons and Positrons in a Small-Amplitude Short-Period Bent Crystal

Channeling and radiation are studied for the relativistic electrons and positrons passing through a Si crystal periodically bent with a small amplitude and a short period. Comprehensive analysis of the channeling process for various bending amplitudes is presented on the grounds of numerical simulations. The features of the channeling are highlighted and elucidated within an analytically developed continuous potential approximation. The radiation spectra are computed and discussed.

physics.acc-ph↗

arXiv2016

Reconciling simulated melting and ground-state properties of metals with a modified embedded-atom method potential

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum as case studies, we demonstrate that simulations performed with the modified force field yield quantitatively correctly both the melting temperature of the metals and their ground-state properties. It is shown that the accounting for the long-range interatomic interactions noticeably affect the melting point assessment. The introduced modification weakens the interaction at interatomic distances exceeding the equilibrium one by a characteristic vibration amplitude defined by the Lindemann criterion, thus allowing for the correct simulation of melting, while keeping its behavior in the vicinity of the ground state minimum. The modification of the many-body potential has a general nature and can be applicable to metals with different characteristics of the electron structure as well as for many different molecular and solid state systems experiencing phase transitions.

cond-mat.mes-hall↗

arXiv2015

Comparative analysis of the secondary electron yield from carbon nanoparticles and pure water medium

The production of secondary electrons generated by carbon nanoparticles and pure water medium irradiated by fast protons is studied by means of model approaches and Monte Carlo simulations. It is demonstrated that due to a prominent collective response to an external field, the nanoparticles embedded in the medium enhance the yield of low-energy electrons. The maximal enhancement is observed for electrons in the energy range where plasmons, which are excited in the nanoparticles, play the dominant role. Electron yield from a solid carbon nanoparticle composed of fullerite, a crystalline form of C60 fullerene, is demonstrated to be several times higher than that from liquid water. Decay of plasmon excitations in carbon-based nanosystems thus represents a mechanism of increase of the low-energy electron yield, similar to the case of sensitizing metal nanoparticles. This observation gives a hint for investigation of novel types of sensitizers to be composed of metallic and organic parts.

physics.atm-clus↗

arXiv2014

Electron production by sensitizing gold nanoparticles irradiated by fast ions

The yield of electrons generated by gold nanoparticles due to irradiation by fast charged projectiles is estimated. The results of calculations are compared to those obtained for pure water medium. It is demonstrated that a significant increase in the number of emitted electrons arises from collective electron excitations in the nanoparticle. The dominating enhancement mechanisms are related to the formation of (i) plasmons excited in a whole nanoparticle, and (ii) atomic giant resonances due to excitation of d electrons in individual atoms. Decay of the collective electron excitations in a nanoparticle embedded in a biological medium thus represents an important mechanism of the low-energy electron production. Parameters of the utilized model approach are justified through the calculation of the photoabsorption spectra of several gold nanoparticles, performed by means of time-dependent density-functional theory.

physics.atm-clus↗

arXiv2014

Revealing the Mechanism of Low-Energy Electron Yield Enhancement from Sensitizing Nanoparticles

We provide a physical explanation for enhancement of the low-energy electron production by sensitizing nanoparticles due to irradiation by fast ions. It is demonstrated that a significant increase in the number of emitted electrons arises from the collective electron excitations in the nanoparticle. We predict a new mechanism of the yield enhancement due to the plasmon excitations and quantitatively estimate its contribution to the electron production. Revealing the nanoscale mechanism of the electron yield enhancement, we provide an efficient tool for evaluating the yield of emitted electron from various sensitizers. It is shown that the number of low-energy electrons generated by the gold and platinum nanoparticles of a given size exceeds that produced by the equivalent volume of water and by other metallic (e.g., gadolinium) nanoparticles by an order of magnitude. This observation emphasizes the sensitization effect of the noble metal nanoparticles and endorses their application in novel technologies of cancer therapy with ionizing radiation.

physics.atm-clus↗

arXiv2014

Radiation from multi-GeV electrons and positrons in periodically bent silicon crystal

A periodically bent Si crystal is shown to efficiently serve for producing highly monochromatic radiation in a gamma-ray energy spectral range. A short-period small-amplitude bending yields narrow undulator-type spectral peaks in radiation from multi-GeV electrons and positrons channeling through the crystal. Benchmark theoretical results on the undulator are obtained by simulations of the channeling with a full atomistic approach to the projectile-crystal interactions over the macroscopic propagation distances. The simulations are facilitated by employing the MBN Explorer package for molecular dynamics calculations on the meso- bio- and nano-scales. The radiation from the ultra-relativistic channeling projectiles is computed within the quasi-classical formalism. The effects due to the quantum recoil are shown to be significantly prominent in the gamma-ray undulator radiation.

physics.acc-ph↗

arXiv2013

Interplay of the volume and surface plasmons in the electron energy loss spectra of C$_{60}$

The results of a joint experimental and theoretical investigation of the C60 collective excitations in the process of inelastic scattering of electrons are presented. The shape of the electron energy loss spectrum is observed to vary when the scattering angle increases. This variation arising due to the electron diffraction of the fullerene shell is described by a new theoretical model which treats the fullerene as a spherical shell of a finite width and accounts for the two modes of the surface plasmon and for the volume plasmon as well. It is shown that at small angles, the inelastic scattering cross section is determined mostly by the symmetric mode of the surface plasmon, while at larger angles, the contributions of the antisymmetric surface plasmon and the volume plasmon become prominent.

physics.atm-clus↗

arXiv2013

Quantum and classical features of the photoionization spectrum of C$_{60}$

By considering photoionization of the C$_{60}$ fullerene, we elucidate the contributions of various classical and quantum physics phenomena appearing in this process. By comparing the results, based on the {\it ab initio} and model approaches, we map the well-resolved features of the photoabsoprtion spectrum to single-particle and collective excitations which have the different physical nature. It is demonstrated that the peculiarities arising in the photoionization spectrum of C$_{60}$ atop the dominating plasmon excitations have the quantum origin. In particular, we demonstrate that a series of individual peaks can be assigned either to the optically allowed discrete transitions or to ionization of particular molecular orbitals of the system. The analysis performed gives a detailed information on the nature of numerous features in the photoabsorption spectrum of C$_{60}$.

physics.atm-clus↗

arXiv2013

Simulation of Ultra-Relativistic Electrons and Positrons Channeling in Crystals with MBN Explorer

A newly developed code, implemented as a part of the \MBNExplorer package \cite{MBN_ExplorerPaper,MBN_ExplorerSite} to simulate trajectories of an ultra-relativistic projectile in a crystalline medium, is presented. The motion of a projectile is treated classically by integrating the relativistic equations of motion with account for the interaction between the projectile and crystal atoms. The probabilistic element is introduced by a random choice of transverse coordinates and velocities of the projectile at the crystal entrance as well as by accounting for the random positions of the atoms due to thermal vibrations. The simulated trajectories are used for numerical analysis of the emitted radiation. Initial approbation and verification of the code have been carried out by simulating the trajectories and calculating the radiation emitted by $\E=6.7$ GeV and $\E=855$ MeV electrons and positrons in oriented Si(110) crystal and in amorphous silicon. The calculated spectra are compared with the experimental data and with predictions of the Bethe-Heitler theory for the amorphous environment.

physics.acc-ph↗

arXiv2012

Formalism of collective electron excitations in fullerenes

We present a detailed formalism for the description of collective electron excitations in fullerenes in the process of the electron inelastic scattering. Considering the system as a spherical shell of a finite width, we show that the differential cross section is defined by three plasmon excitations, namely two coupled modes of the surface plasmon and the volume plasmon. The interplay of the three plasmons appears due to the electron diffraction of the fullerene shell. Plasmon modes of different angular momenta provide dominating contributions to the differential cross section depending on the transferred momentum.

physics.atm-clus↗

arXiv2011

Role of exchange interaction in self-consistent calculations of endohedral fullerenes

Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent description for the first time. It is shown that the accurate account of the exchange interaction between all electrons of the compound leads to the significant modification of the atomic valent shell which causes the noticeable charge redistribution inside the endohedral compound.

physics.atm-clus↗