The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide  molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...

The energy required to form and remove vacancies on metal surfaces mediates the rate of mass transport during a wide range of processes. These energies are known to be sensitive to environmental conditions. Here, we use electronic structure density functional theory calculations to show that the surface vacancy formation energy of silver changes markedly in the presence of adsorbed and dissolve...

The multiphonon energy exchange between a neutral He atom and a stepped Ni~977! surface has been measured in order to examine how the presence of a regular array of atomic-scale steps on a surface modifies energy exchange in the classical multiphonon scattering regime. At elevated substrate temperatures, we compare the multiphonon scattering with the predictions of a classical theory that has p...

The stability of magnetic states and the mechanism for magnetic transitions can be analyzed in terms of the shape of the energy surface, which gives the energy as a function of the angles determining the orientation of the magnetic moments. Minima on the energy surface correspond to stable or metastable magnetic states and can represent parallel, antiparallel or, more generally, non-collinear a...

We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillat...

The Ginzburg-Landau theory for multivariant martensitic phase transformations is advanced in three directions: the potential is developed that introduces the surface tension at interfaces; a mixed term in gradient energy is introduced to control the martensite-martensite interface energy independent of that for austenite-martensite; and a noncontradictory expression for variable surface energy ...

We develop a continuum theory to model low energy excitations of a generic four-band time reversal invariant electronic system with boundaries. We propose a variational energy functional for the wavefunctions which allows us to derive natural boundary conditions valid for such systems. Our formulation is particularly suited for developing a continuum theory of the protected edge/surface excitat...

The transition metal dichalcogenide 1T-TaS2 is a layered material exhibiting charge density waves. Based on angleresolved photoemission experiments mapping spectral weight at the Fermi surface and density functional theory calculations we discuss possible mechanisms involved with the creation of charge density waves. At first the flat parts of the elliptically shaped Fermi surface appear to pla...

scattering of an incoming wave train by a discontinuity at the upper surface of the ocean over a uniform porous bottom of finite depth is considered here in the framework of linearized water wave theory. by employing residue calculus method, the reflection and transmission coefficient are obtained. these coefficients are computed numerically for different values of the porosity parameter g and ...

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 calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(111) surfaces en...