Eur. Phys. J. D 61, 87-93 (2011)
https://doi.org/10.1140/epjd/e2010-10195-x

Collisions between a single gold atom and 13 atom gold clusters: an ab initio approach

¹ Facultad de Física, Pontificia Universidad Católica de Chile, Casilla 306, 7820436, Santiago, Chile
² Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile
³ Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

Corresponding author: ^a mkiwi@puc.cl

Received: 14 April 2010
Revised: 1 July 2010
Published online: 3 December 2010

Abstract

Collision processes between a single gold atom and a gold cluster are investigated by means of ab initio techniques. The targets we consider are minimum energy 13 gold atom clusters. The kinetic energy of the projectile and its impact parameter are chosen within a range such that the three regimes we are mainly interested in studying (fusion, scattering and fragmentation) are realized. The results of the collision processes are treated using density functional theory molecular dynamics (DFT-MD), analyzed in detail, and compared with previous work, which was carried out using phenomenological potentials and classical molecular dynamics. The differences between classical MD and DFT-MD are quite significant.