Simulations of energy transfer in Cr(CO) 6+ surface-induced dissociation

Abstract

Classical trajectories are used to simulate energy transfer in collisions of hyperthermal Cr(CO) 6 + ions with a surface consisting of an n-hexyl thiolate [i.e. CH 3(CH 2) 5S] monolayer self-assembled on clean Au{111}. The fraction of the ion's initial translational energy E i, which transfers to internal vibrational/rotational degrees of freedom of the ion, slightly increases from 14 to 16% as E i is increased from 10 to 30 eV. This energy transfer efficiency is consistent with qualitative estimates from simple kinematic models and from experiments utilizing thermometer ions. The energy transfer found in these simulations agrees with those from previous simulations of Ne and Si(CD 3) 3 + colliding with self-assembled monolayer (SAM) surfaces.