A first-principles study of methylcyclohexane adsorption on Pt(4) clusters

作者：Yu Shengping; Zeng Qun; Yang Shengyong; Yang Mingli^*

来源：Journal of Physics B: Atomic, Molecular and Optical Physics , 2010, 43(18): 185101.

DOI：10.1088/0953-4075/43/18/185101

The adsorption of methylcyclohexane (MCH) on Pt(4) clusters was investigated by means of density functional theory calculations. Various interaction patterns between MCH and Pt(4) were constructed and then screened with an extensive structure search for the low-lying isomers of MCH-Pt(4) complexes. The optimal adsorbing sites on the Pt(4) surface and in MCH were identified. Three Pt(4) 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 Pt(4). The structures of MCH and Pt(4) clusters change considerably upon adsorption. Three main adsorption patterns were predicted based on an analysis of the electronic structures of the MCH-Pt(4) complexes.

• 出版日期2010-9-28
• 单位四川大学