Document Detail

A periodic charge-dipole electrostatic model: Parametrization for silver slabs.
MedLine Citation:
PMID:  23039605     Owner:  NLM     Status:  In-Data-Review    
We present an extension of the charge-dipole model for the description of periodic systems. This periodic charge-dipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge- and dipole-type Gaussian basis functions. The long-range electrostatic interaction is efficiently described by means of the continuous fast multipole method. As a first application, the PCDEM method is applied to describe the polarizability of silver slabs. We find that for a correct description of the polarizability of the slabs both charges and dipoles are required. However a continuum set of parametrizations, i.e., different values of the width of charge- and dipole-type Gaussians, leads to an equivalent and accurate description of the slabs polarizability but a completely unphysical description of induced charge-density inside the slab. We introduced the integral squared density measure which allows one to obtain a unique parametrization which accurately describes both the polarizability and the induced density profile inside the slab. Finally the limits of the electrostatic approximations are also pointed out.
I V Bodrenko; M Sierka; E Fabiano; F Della Sala
Related Documents :
23202065 - Dispersion irrelevant wideband asymmetric transmission in dielectric photonic crystal g...
24198735 - Sampling of protein folding transitions: multicanonical versus replica exchange molecul...
22998115 - A theory for the morphological dependence of wetting on a physically-patterned solid su...
23958355 - Parametric study of acoustically-driven microbubble cavitations in a sonochemical reactor.
18530725 - Detection of elastic and optical contrasts in tissue mimicking phantoms based on the in...
24559345 - Thermophysical properties of multi-shock compressed dense argon.
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134702     Citation Subset:  IM    
National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  The influence of potassium on the growth of ultra-thin films of para-hexaphenyl on muscovite mica(00...
Next Document:  Adsorption studies of C(6)H(6) on Cu (111), Ag (111), and Au (111) within dispersion corrected densi...