Dissociative adsorption of NO introduces flexibility in gas phase Rh6+ clusters leading to a rich isomeric distribution

Abstract

Abstract The adsorption of an NO molecule on a Rh6+ gas phase cluster was investigated based on a wide screening of the geometrical and spin isomers by density functional theory calculations. For molecular adsorption, several different on-top adsorption forms were found in a wider energy range. For dissociative adsorption, a characteristic adsorption form was found, which has many more geometrical and spin isomers than the other adsorption forms. These isomers can exist because of the relative flexible geometric structure, in which a Rh atom is connected to pyramidal Rh5 through two hinge-like connections formed by the N and O atoms.