Computer simulation of particle bombardment of alkanethiol chains adsorbed on gold surface

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Abstract
Molecular dynamics (MD) simulations have been used to model the high energy particle bombardment process of deuteated alkanethiol chains chemisorbed on a gold surface. The model involves the use of sophisticated many-body potential energy functions to represent the chemical interactions among atoms. We have investigated the dependence of the fragmentation pattern upon two different angles of the Ar incidents, namely in the direction parallel (−35°) and orthogonal (+55°) to the tilt chain. It is found that surface thiol chains are likely to be hit for Ar at +55° so that more fragmentation occurs. In contrast, collisions with substrate atoms are more likely when Ar impacts at −35°. This leads to less fragmentation and more molecular species are sputtered. We also found that hydrocarbon fragments such as C2D5, C3D7, and C4D9 are prominent for both angles of incidence although the suggested mechanisms leading to their ejections are different.