Related papers: Stability of different phases of (C60)2 Structures
We discuss in detail properties of trapped atomic condensates with anisotropic dipole interactions. A practical procedure for constructing anisotropic low energy pseudo potentials is proposed and justified by the agreement with results of…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We investigate the pairing and crystalline instabilities of bosonic and fermionic polar molecules confined to a ladder geometry. By means of analytical and quasi-exact numerical techniques, we show that gases of composite molecular dimers…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
Semiflexible polymers are widely used as a paradigm for understanding structural phases in biomolecules including folding of proteins. Here, we compare bead-spring and bead-stick variants of coarse-grained semiflexible polymer models that…
The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…
The ground state of a two-dimensional, harmonically confined mesoscopic assembly of up to thirty polar molecules is studied by computer simulations. As the strength of the confining trap is increased, clusters evolve from superfluid, to…
We study the lowest energy configurations of an equimolar binary mixture of classical pointlike particles with charges $Q_1$ and $Q_2$, such that $q=Q_2/Q_1\in [0,1]$. The particles interact pairwisely via 3D Coulomb potential and are…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
Quest for a new form of matter inside compact stars compels us to examine the thermodynamical properties of the phase transitions. We closely consider the first-order phase transitions and the phase equilibrium on the basis of the Gibbs…
The current paper is aimed at the determination of barriers that govern the covalent coupling between two fullerenes C60 (C60 dimer), C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud), and C60 and graphene ([C60-(5,5)] and…
We consider dipolar interactions between heteronuclear molecules in a low-dimensional setup consisting of two one-dimensional tubes. We demonstrate that attraction between molecules in different tubes can overcome intratube repulsion and…
Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the structural stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite cubic symmetry. Furthermore, although non-polar…
Phase separation of two phase separating solutes in a common solvent can result in mesoscale (micron-sized) droplets with complex topologies of the domains of each solute within each droplet. Such topologies have been observed in-vitro in…
Macroscopic Wigner islands present an interesting complementary approach to explore the properties of two-dimensional confined particles systems. In this work, we characterize theoretically and experimentally the interaction between their…
Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital…