Related papers: The structure of 1,3-butadiene clusters
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
TbFe$_{2}$D$_{4.2}$ deuteride crystallizes in a monoclinic structure ($Pc$ space group) with deuterium inserted into 13 [Tb$_{2}$Fe$_{2}$] and 5 [TbFe$_{3}$] tetrahedral interstitial sites. Its structural evolution versus temperature has…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
The vibrational dynamics of a model polymer glass is studied by Molecular Dynamics simulations. The focus is on the "soft" monomers with high participation to the lower-frequency vibrational modes contributing to the thermodynamic anomalies…
Densities and transition densities are computed in an equilateral triangular alpha-cluster model for $^{12}$C, in which each $\alpha$ particle is taken as a gaussian density distribution. The ground-state, the symmetric vibration (Hoyle…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
Ice is one of the most important and interesting molecular crystals exhibiting a rich and evolving phase diagram. Recent discoveries mean that there are now twenty distinct polymorphs; a structural diversity that arises from a delicate…
It is shown that the rotational band structure of the cluster states in 12C and 16O can be understood in terms of the underlying discrete symmetry that characterizes the geometrical configuration of the alpha-particles, i.e. an equilateral…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
Structure of eight superdeformed bands in the nucleus 151Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exist and…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
We present new VLBI observations at 5 GHz of a complete sample of Brightest Cluster Galaxies (BCGs) in nearby Abell Clusters (distance class <3). Combined with data from the literature, this provides parsec-scale information for 34 BCGs.…
Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation.…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
Three-dimensional molecular dynamics simulations of dissipative particles (~ 10^6) are carried out for studying the clustering kinetics of granular media during cooling. The inter-connected high particle density regions are identified,…