Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters

Christine M Isborn; Xiaosong Li; John C Tully

doi:10.1063/1.2713391

Time-dependent density functional theory Ehrenfest dynamics: collisions between atomic oxygen and graphite clusters

J Chem Phys. 2007 Apr 7;126(13):134307. doi: 10.1063/1.2713391.

Authors

Christine M Isborn¹, Xiaosong Li, John C Tully

Affiliation

¹ Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.

PMID: 17430032
DOI: 10.1063/1.2713391

Abstract

An ab initio direct Ehrenfest dynamics method with time-dependent density functional theory is introduced and applied to collisions of 5 eV oxygen atoms and ions with graphite clusters. Collisions at three different sites are simulated. Kinetic energy transfer from the atomic oxygen to graphite local vibrations is observed and electron-nuclear coupling resulting in electronic excitation within the graphite surface as well as alteration of the atomic charge is first reported in this paper. The three oxygen species studied, O(3P), O-(2P), and O+(4S), deposit different amounts of energy to the surface, with the highest degree of damage to the pi conjugation of the cluster produced by the atomic oxygen cation. Memory of the initial charge state is not lost as the atom approaches, in contrast to the usual assumption.