Alexey V. Verkhovtsev

Multiscale approach predictions for biological outcomes in ion-beam cancer therapy

Ion-beam therapy provides advances in cancer treatment, offering the possibility of excellent dose localization and thus maximising cell-killing within the tumour. The full potential of such therapy can only be realised if the fundamental mechanisms leading to lethal cell damage under ion irradiation are well understood. The key question is whether it is possible to quantitatively predict macroscopic biological effects caused by ion radiation on the basis of physical and chemical effects related to the ion-medium interactions on a nanometre scale. We demonstrate that the phenomenon-based MultiScale Approach to the assessment of radiation damage with ions gives a positive answer to this question. We apply this approach to numerous experiments where survival curves were obtained for different cell lines and conditions. Contrary to other, in essence empirical methods for evaluation of macroscopic effects of ionising radiation, the MultiScale Approach predicts the biodamage based on the physical effects related to ionisation of the medium, transport of secondary particles, chemical interactions, thermo-mechanical pathways of biodamage, and heuristic biological criteria for cell survival. We anticipate this method to give great impetus to the practical improvement of ion-beam cancer therapy and the development of more efficient treatment protocols.

Revealing the mechanism of the low-energy electron yield enhancement from sensitizing nanoparticles.

We provide a physical explanation for the 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 the 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.

Formalism of collective electron excitations in fullerenes

A formalism for the description of collective electron excitations in fullerenes by inelastic scattering of fast electrons within the plasmon resonance approximation is presented. 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.

Interplay of the volume and surface plasmons in the electron energy loss spectra of C60

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.

Hybridization-related correction to the jellium model for fullerenes

We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab initio calculation and the jellium model calculations. It is shown that such a correction to the jellium model allows one to account, at least partly, for the sp2-hybridization of carbon atomic orbitals. Therefore, it may be considered as a more physically meaningful correction as compared with a structureless square-well pseudopotential which has been widely used earlier.

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.

Quantum and classical features of the photoionization spectrum of C60

By considering photoionization of the C

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

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Molecular dynamics simulation of nanoindentation of nickel-titanium crystal

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

Plasmon excitations in photo- and electron impact ionization of fullerenes

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