Our group investigates the interplay between ordered (disordered) structure and dynamics in small (finite) systems, such as atomic and molecular clusters. The question of existence and nature of a finite-system analogue of a second-order phase transition in molecular clusters is studied by the Molecular Dynamics method. For the theoretical description of clusters a variety of concepts, reflecting the interdisciplinary nature of this research area, has been introduced.

Entropy, Pressure and Temperature Induced Phase Transitions in Nanosystems.
One major focus is understanding when and how disordered systems self-organize into states with unusual types of order. Another is trying to elucidate the nonlinear dynamics of low dimensional systems. Monte Carlo simulations are performed for the purpose.

Simulations related to experimental study
Monte Carlo methods are applied to estimate the optimal thickness of layers composing nucleus-recoil-sensitive target that enables the measurement of a particular orientation parameter of the final nuclei and in the reactions and. These so-called pionic transitions, reflect very directly the intervening induced electroweak current form factors. Hence is the interest in measuring the orientation parameters. The measurements have been performed at the Paul Scherrer Institute (Switzerland) by the international collaboration MTRV [ETH,Zurich(Switzerland) - Krakow(Poland) - LLN(Belgium) - Sacley(France) - Sofia(Bulgaria)].

The specific features of low-energy electron penetration is investigated by implementing the diffusion concept. The Brownian motion of the slow charged particles results in a bundle of trajectories that is a fractal object. This project aims at describing and predicting the influence of different parameters on the fractal dimension which might be important in reducing the dose delivery when electrons irradiate biological systems.

Carbon Nanotubes
We have been studying mechanical and electrical properties of defective single wall carbon nanotubes since 2003 by means of classical Molecular Dynamics simulations and density functional computations (Ab Init; Quantum Esspresso; Real Space DFT). The distribution of the vacancies plays important role for both strength and adsorptive ability of the tubes.

Molecular dynamics simulations with a mixture of empirical and semi-empirical potentials have been performed to study the result of collisions of Pt clusters with perfect and defective single-walled carbon nanotubes with open ends.