Gold nanowires are attracting great attention due to their ability to sustain surface plasmons and are thus promising candidates for sensing applications such as surface enhanced Raman and infrared spectroscopy. Controlling all nanowire parameters is crucial to adjust the resonance wavelengths and to obtain high electric field enhancements. We have fabricated Au nanowires with controlled dimens...

adsorption of co2 on the surface of single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (swcnts) were studied through using density functional theory (dft) calculations. optimizations of geometric were performed at the b3pw91 level of 6-311++g** method standard basis set using gaussian 03 package of program [1]. structural models were optimized and adsorption energies, band gap, charge...

In this study we tested the hypothesis that a viscous thread releases its hold on a surface because its glycoprotein glue pulls from the surface and not because its elongating droplets break near their attachment to the surface. We compared the values obtained when three species' viscous threads adhered to four smooth surfaces, which differed in their total surface energy and in the proportions...

Different reactivity parameters yield different results for the relative acidity of zeolitic Brønsted sites in thin films and in bulk materials. Whereas the adsorption energies of ammonia and pyridine are about the same, the energy of deprotonation is much lower for two-dimensional systems than for three-dimensional systems. It is shown that this is due to the smaller effective dielectric const...

Asymmetric anisotropic growth in wurtzite based II-VI semiconductors has been exploited in the past to create a diversity of nanocrystal shapes and topologies. Here, we present a methodology, based on ab initio calculations, to assess the circumstances (i.e., chemical environments) under which anisotropic and asymmetric growth could occur in terms of the ordering and magnitude of the surface en...

A new potential energy surface for the lowest electronic state of the O( ) + HCl system is presented. This surface is based on electronic energies calculated at the multireference configuration interaction level of theory with the Davidson correction (MR-CI+Q) using the Dunning cc-pVTZ one-electron basis sets. The ab initio energies thus obtained are scaled using the Scaled External Correlation...

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...

We present a variational formulation for the evolution of surface clusters in R3 by mean curvature flow, surface diffusion and their anisotropic variants. We introduce the triple junction line conditions that are induced by the considered gradient flows, and present weak formulations of these flows. In addition, we consider the case where a subset of the boundaries of these clusters are constra...

We report a density-functional theory study for Pbs111d, Pbs100d, and Pbs110d surfaces using ab initio pseudopotentials and a plane-wave basis set. Creating the pseudopotential with the 6s, 6p, and 6d states in the valence shell is found to yield good results for the bulk lattice constant, bulk modulus, and cohesive energy. Convergence of the surface energies with plane-wave cutoff, k-mesh, vac...