Structure sensitive factors in molecular cluster formation by ion bombardment of single crystal surfaces

The dynamics of molecular cluster formation from a solid bombarded by a 600 eV Ar⁺ ion have been studied classically by computer simulation. The dimers and trimers are found to establish their identity as clusters within interaction range of the solid, but not by a direct ejection of a bound molecule. The Cu₂/Cu and Cu₃/Cu ratios are found to be strongly dependent on crystal orientation. The (111) face is 2–3 times more likely to produce multimers than the (100) face. We find 9 trimers from (111) but none from (110). The relationship between cluster composition and the original arrangement of those atoms on the surface is presented in detail. We find that each multimer forms from atoms that originate within a roughly circular region of area ～70 Ų or less. This region is not necessarily centered on the ion impact point. A consequence of this observation is that dimers can consist of atoms that were several Ångströms apart on the surface but that most trimers contain at least one nearest neighbor pair of atoms. The calculated energy distribution for the dimers matches well with similar experimental studies.