A first-principles study of methylcyclohexane adsorption on Pt4clusters
The adsorption of methylcyclohexane (MCH) on Pt4 clusters was investigated by means of density functional theory calculations. Various interaction patterns between MCH and Pt4 were constructed and then screened with an extensive structure search for the low-lying isomers of MCH–Pt4 complexes. The optimal adsorbing sites on the Pt4 surface and in MCH were identified. Three Pt4 isomers, rhombus, tetrahedron and square, were found to be competitive in adsorbing MCH molecule, while both the methyl H and the methylene H atoms in MCH are active to interact with Pt4. The structures of MCH and Pt4 clusters change considerably upon adsorption. Three main adsorption patterns were predicted based on an analysis of the electronic structures of the MCH–Pt4 complexes.