We report reconstruction geometries for the (110) surfaces of InSb. InAs, InP, GaSb, and AISb based on theoretical calculations on cluster models. The surface strains are in excellent accord with experiment and the trends in surface strains fit well with the Duke linear lattice constant correlation. Surface reconstruction energies are in the range of 1.1 to 1.3 eV. We also report the geometries...

Using density functional theory we investigate whether intrinsic defects in ice surface segregate. We predict that hydronium, hydroxide, and the Bjerrum L- and D-defects are all more stable at the surface. However, the energetic cost to create a D-defect at the surface and migrate it into the bulk crystal is smaller than its bulk formation energy. Absolute and relative segregation energies are ...

introduction the use of cut-outs in electron applicators make changes on output, isodose, and percentage depth dose (pdd) curves. these changes and electron beam dose distribution in the form of three-dimensional (3d) can be measured by gel dosimeters. materials and methods dosimetry was performed with and without a square shield (6×6 cm2 field). the energies were 4, 9, and 16 mev and phantom w...

The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total curvature and an underlying surface concentration field, the energy due to an external field, and a phase segregation energy. When considering these energies...

The role of steps in the dissociation of molecules on metal surfaces has been extensively investigated in the past. In particular, both theoretical calculations and experimental results for H(2) dissociation on transition metal (TM) surfaces show that steps can significantly increase the reactivity, leading to higher metal-H binding energies and lower activation energies. Here we have used dens...

Charge exchange in ion-surface collisions may be influenced by surface adsorbates to alter the charge state of the scattered projectiles. We show here that the positive-ion yield, observed during ion scattering on metal surfaces at low incident energies, is greatly enhanced by adsorbing electronegative species onto the surface. Specifically, when beams of N(+) and O(+) ions are scattered off of...

an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...

The adsorption energy of reactant molecules and reaction intermediates is one of the key descriptors of catalytic activity of surfaces and is commonly used as a metric in screening materials for design of heterogeneous catalysts. The efficacy of such screening schemes depends on the accuracy of calculated adsorption energies under reaction conditions. These adsorption energies can depend strong...

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...