Dresden 2011 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)

O 36.126: Poster

Dienstag, 15. März 2011, 18:30–22:00, P4

Time-Dependent Density Functional Theory study of transfer of charge by atomic impact, a case study with C4H10 + Au — •Guillermo Avendano Franco, Myrta Grüning, and Xavier Gonze — Université catholique de Louvain, Louvain-la-Neuve, Belgium

The transfer of charge between metals and organic structures is studied using Time-dependent density functional theory (TDDFT) in a simple case of a molecule of Butane (C4H10) and an atom of gold (Au).

For a first approach to the problem we studied the transfer of charge in a dynamic dissociation of gold-Butane complex, the range of kinetic energies was between 132 Ha (3.59 keV) and 13 kHa (359 keV). In a second step we studied the effect of a collision of one atom of gold directed to one of the carbon atoms of Butane or bond between carbons.

In both cases we observe the partial or total transfer of one electron from the Butane molecule to the atom of gold, an effect that is dependent on the kinetic energies involved in the process.