Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a platinum (111) surface. A four-component relativistic density-functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position.