A periodic charge-dipole electrostatic model: Parametrization for silver slabs (Articolo in rivista)

Type
Label
  • A periodic charge-dipole electrostatic model: Parametrization for silver slabs (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4754719 (literal)
Alternative label
  • I. V. Bodrenko, M. Sierka, E. Fabiano, F. Della Sala (2012)
    A periodic charge-dipole electrostatic model: Parametrization for silver slabs
    in Journal of chemical physics online
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • I. V. Bodrenko, M. Sierka, E. Fabiano, F. Della Sala (literal)
Pagina inizio
  • 134702 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://dx.doi.org/10.1063/1.4754719 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 137 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy Institut für Materialwissenschaft und Werkstofftechnologie, Physikalisch-Astronomische Fakultät, Friedrich-Schiller-Universität Jena, Löbdergraben 32, D-07743 Jena, Germany Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy (literal)
Titolo
  • A periodic charge-dipole electrostatic model: Parametrization for silver slabs (literal)
Abstract
  • 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. (literal)
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