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The model of a spherical quantum dot with several donor impurities on its surface is suggested. The electron energy spectra are studied as a function of the quantum dot radius and the number of impurities. Several cases of the location of…
Shapes of planar lipid monolayer domains at the air-water interface are theoretically and numerically investigated by minimizing the formation energy of the domains which consist of the surface energy, line tension energy, and dipole…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
Calculations are carried out for the energy accommodation coefficient at a gas-surface interface using a recently developed classical mechanical theory of atom-surface collisions that includes both direct scattering and trapping-desorption…
We propose a continuum model to describe the molecular alignment in thin nematic shells. By contrast with previous accounts, the two-dimensional free energy, aimed at describing the physics of thin films of nematics deposited on curved…
In the absence of external material deposition, crystal surfaces usually relax to become flat by decreasing their free energy. We study an asymmetry in the relaxation of macroscopic plateaus, facets, of a periodic surface corrugation in 1+1…
A complete knowledge of absolute surface energies with any arbitrary crystal orientation is important for the improvements of semiconductor devices because it determines the equilibrium and nonequilibrium crystal shapes of thin films and…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…
A shape of lateral distribution for charged particles in events with energy above 10^19eV is considered. Two methods were used for individual LDF parametrization. In the first approach, the index of power was determined for generalized…
Anti-plane shear deformations of a hexagonal quasi-crystal with multiple screw dislocations are considered. Using a variational formulation, the elastic equilibrium is characterized via limit of minimizers of a core-regularized energy…
The paper is devoted to the thermodynamics of normal surface electromagnetic fields within a nonuniform dispersive and absorptive system. This system is formed by vacuum and lossy medium separated by a plane interface. As a medium, we used…
Size can widely affect the surface chemical activities (SCAs) of nanomaterials in chemisorption, catalysis, surface effects, etc., but the underlying electronic nature has long remained mysterious. We report a general electronic principle…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
In the paper we discuss equilibrium states of stars, using a simplified analytic model. A star is considered as self-graviting body of gas. We use a condition for the equilibrium state of the body in the form of a differential equation,…
Nematic liquid crystals in a polyhedral domain, a prototype for bistable displays, may be described by a unit-vector field subject to tangent boundary conditions. Here we consider the case of a rectangular prism. For configurations with…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…
Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials…