The electron density distribution function for metallic nanoparticles within the framework of the theory of density functionals

Authors: Fedorova V.Yu.
Published in issue: #8(25)/2018
DOI: 10.18698/2541-8009-2018-8-355
Category: Physics | Chapter: Physics and technology of nanostructures, nuclear and molecular
Keywords: density functional method, nanopowder, jelly model, electron density, variational method, Friedel oscillations, Schrödinger equation, potential well
Published: 07.08.2018

The paper presents the choice of the trial electron density function in the framework of the density functional theory for the jelly model describing a system consisting of spherically symmetric aluminum nanoparticles. The effect that occurs near the metal-environment boundary associated with Friedel oscillations is taken into account. The conditions for the possibility of using a given function for further calculations of the surface energy, work function, and other characteristics of the nanopowder of a given metal are set. Within the framework of the variational method, numerical calculations of the necessary coefficients and variational parameters for different radii of nanoparticles are given, taking into account the average electron density of aluminum used for subsequent calculations of energy characteristics.

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