Charge distributions in metallic alloys: a charge-excess functional theory approach.

Local Charge Distributions in Metallic Alloys: a Local Field Coherent Potential Approximation Theory

Calculation of the Induced Charge Distribution on the Surface of a Metallic Nanoparticle Due to an Oscillating Dipole Using Discrete Dipole Approximation method

In this paper, the interaction between an oscillating dipole moment and a Silver nanoparticle has been studied. Our calculations are based on Mie scattering theory and discrete dipole approximation(DDA) method.At first, the resonance frequency due to excitingthe localized surface plasmons has been obtained using Mie scattering theory and then by exciting a dipole moment in theclose proximity of...

Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

Charge-carrier transport properties of ultrathin Pb films

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers and compared with experiments for Pb films on Si(111). A strong interplay between bandstructure, quantised in the direction normal to the ultrathin film, charg...

Charge transfer in simple metallic alloys

2014 The concept of electronic charge transfer is a convenient one to study the ionic contribution to the chemical binding in simple metallic alloys. In this paper we analyse several possible definitions of charge transfer. This leads us to introduce several reference alloy states, such that charge transfer is defined as the net difference between the charge of an atomic cell in the reference a...