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Showing papers by "Adrian P. Sutton published in 2012"


Journal ArticleDOI
TL;DR: In this paper, a self-consistent model of the electronic structure of a metal, and explicit treatment of atomic structure, was used to find a resonant accumulation of charge on a channelling ion analogous to the Okorokov effect but originating in electronic excitation between delocalized and localized valence states on the channeling ion and its transient host neighbours.
Abstract: Fast moving ions travel great distances along channels between low-index crystallographic planes, slowing through collisions with electrons, until finally they hit a host atom initiating a cascade of atomic displacements. Statistical penetration ranges of incident particles are reliably used in ion-implantation technologies, but a full, necessarily quantum-mechanical, description of the stopping of slow, heavy ions is challenging and the results of experimental investigations are not fully understood. Using a self-consistent model of the electronic structure of a metal, and explicit treatment of atomic structure, we find by direct simulation a resonant accumulation of charge on a channelling ion analogous to the Okorokov effect but originating in electronic excitation between delocalized and localized valence states on the channelling ion and its transient host neighbours, stimulated by the time-periodic potential experienced by the channelling ion. The charge resonance reduces the electronic stopping power on the channelling ion. These are surprising and interesting new chemical aspects of channelling, which cannot be predicted within the standard framework of ions travelling through homogeneous electron gases or by considering either ion or target in isolation.

15 citations


Journal ArticleDOI
TL;DR: In this article, a new model for the electronic friction force, derived from quantum-classical Ehrenfest dynamics, was proposed, which is suitable for inclusion in existing molecular dynamics codes at near-zero computational cost.

13 citations