The range distributions of low-energy nitrogen and oxygen (2-3 keV) ions is silicon are measured and compared with these available in theories. The nitrogen distribution is very close to a Gaussian distribution as predicted by theory. The oxygen profile however, indicates a surface localized peak along with a shoulder and a long tail into the sample. The surface peak is beleived to he the resul...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...

It has been revealed that the surface stress effect plays an important role in the mechanical behavior ofstructures (such as bending, buckling and vibration) when their dimensions are on the order ofnanometer. In addition, recent advances in nanotechnology have proposed several applications fornanoscale shells in different fields. Hence, in the present article, within the framework of surfaceel...

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 ...

it has been revealed that the surface stress effect plays an important role in the mechanical behavior ofstructures (such as bending, buckling and vibration) when their dimensions are on the order ofnanometer. in addition, recent advances in nanotechnology have proposed several applications fornanoscale shells in different fields. hence, in the present article, within the framework of surfaceel...

A novel nanocomposite consisted of nanomaterials as (CuO:NiO) and carbon (fuel ash) were designed to absorb solar energy. Thin films were made via casting and spin coating of the dopants nanocomposite thin films, containing different concentration ratios of CuO:NiO. These thin films are precipitated on a glass and copper substrates. The optical properties of the doped fuel ash films with na...

ABSTRACT The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indicate that the adsorption of PCA on the surface of B12N12 and NiB11N12 is exoth...

This paper presents the surface piezomagnetoelasticity theory for size-dependent buckling analysis of an embedded piezoelectric/magnetostrictive nanobeam (PMNB). It is assumed that the subjected forces from the surrounding medium contain both normal and shear components. Therefore, the surrounded elastic foundation is modeled by Pasternak foundation. The nonlocal piezomagnetoelasticity theory i...

In this study, the adsorption behavior of the primary, secondary and tertiary alcohols over nanoscale (1 0 0) surface of defect spinel γ-alumina was investigated with the aid of density functional theory (DFT) at BLYP/DNP level of calculation. The influence of different substituents including alkyl, cycloalkyl, allyl and aryl were analyzed for free and adsorbed alcohols to shed light the adsorp...