Related papers: Rotational dynamics and polymerization of C$_{60}$…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate…
Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…
Solid cubane, which is composed of weakly interacting cubic molecules, exhibits many unusual and interesting properties, such as a very large thermal expansion and a first-order phase transition at T$_{p}$=394 K from an…
The surface of a crystal made of roughly spherical molecules exposes, above its bulk rotational phase transition at T= T$_r$, a carpet of freely rotating molecules, possibly functioning as "nanobearings" in sliding friction. We explored by…
We study the motion of C60 fullerene molecules (buckyballs) and short-length carbon nanotubes on graphene nanoribbons. We demonstrate that the nanoribbon edge creates an effective potential that keeps the carbon structures on the surface.…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
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…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
We report the high-resolution far infrared vibrational properties of C60 and endohedral Kr@C60 fullerene as a function of temperature. Anomalous softening of the F1u(1) mode (526 cm-1) is observed throughout the temperature range of…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
Using large-scale kinetic Monte-Carlo (KMC) simulations, we investigate the non-equilibrium surface growth of the fullerene C$_{60}$. Recently, we have presented a self-consistent set of energy barriers that describes the nucleation and…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
Low-temperature (below 60K) phase changes of free clusters containing 50, 137, and 229 methane molecules have been observed in isoenergetic Molecular Dynamics computations. Bulk solid methane exhibits structural phase transformation at 20.4…
Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…
The local molecular motion of $cis$-polybutadiene, a typical polymeric material exhibiting a glass transition ($T_{\rm g}=168$ K), is investigated by the spin relaxation of muonated radicals, where the relaxation is induced by the…
We report a study of the rotational dynamics in double-walled nanotubes using molecular dynamics simulations and a simple analytical model reproducing very well the observations. We show that the dynamic friction is linear in the angular…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Molecular dynamics simulations and free energy calculations were employed to investigate the evolution, formation probability, detailed balance and isomerization rate of small C cluster isomers at 2500 K. For C10, the isomer formation…