Classical dynamics calculations have been performed for a model system of energetic Ar particles bombarding a c(4 × 4) ordered overlayer of benzene on Ni(001). We find the predicted mass spectrum of ejected particles to be dominated by the parent molecule C6H6, in agreement with experimental results. Our estimate of the internal vibrational energy of the ejected benzene molecules indicates that the majority of the molecules will not fragment during their flight to the detector. The mass spectrum of the desorbed benzene molecules and fragments is sensitive to the bonding and orientation of the molecules in the original sample. The predicted fragment distribution is quite different in calculations where the benzene molecule is originally flat on the surface and when the molecule is originally standing up, as for the case of pyridine.
All Science Journal Classification (ASJC) codes
- General Chemistry
- Colloid and Surface Chemistry