Related papers: Dimerization and Fusion of two C60 Molecules
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to $\approx$5 GV m$^{-1}$…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
The dispersion interaction between two point-like particles confined in a dielectric slab between two plates of another dielectric medium is studied within a continuum (Lifshitz) theory. The retarded (Casimir-Polder) interaction at large…
We show that the resonant dipole-dipole interaction can give rise to bound states between two and three Rydberg atoms with non-overlapping electron clouds. The dimer and trimer states arise from avoided level crossings between states…
We consider weakly bound diatomic molecules (dimers) formed in a two-component atomic Fermi gas with a large positive scattering length for the interspecies interaction. We develop a theoretical approach for calculating atom-dimer and…
The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…
Starting from a model of rigid interacting C60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account i) van der Waals…
We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
Dimer C60 solids are monoclinic crystals with molecular longer axis aligned along the c-axis. A simple model based on atom-atom potential used to calculate various bulk, structural and thermodynamic properties of this fullerite, has also…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
Vesicles self-assembled from amphiphilic diblock copolymers exhibit a wide diversity of behavior upon electroporation, due to competitions between edge, surface and bending energies that drive the system, while different viscous dissipation…
This study showed the structures and the thermal behaviors of Si nanocages and nanotubes using classical molecular dynamics simulations based on the Tersoff potential. For hypothetical Si nanotubes based on the Tersoff potential, Si-Si bond…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Surface nanobubbles are nanoscopic spherical-cap shaped gaseous domains on immersed substrates which are stable, even for days. After the stability of a {\it single} surface nanobubble has been theoretically explained, i.e. contact line…
We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
We study the effect of membrane proteins on the shape, composition and thermodynamic stability of the surrounding membrane. When the coupling between membrane composition and curvature is strong enough the nearby composition and shape both…