Adsorption geometry is one of the most fundamental pieces of information needed to characterize interactions of adsorbed molecules and surfaces. For example, adsorption geometry typically affects other important properties such as adsorption energy and chemical reactivity. The present work is focused on the adsorption of Anabasine, an organic pesticide on the surface of CdSe nano-particles. To obtain the adsorption properties, 001 facet of CdSe is modeled as Cd23Se27H8 cluster (dangling bonds of terminal selenium atoms were saturated with hydrogen atoms). Geometry optimization for adsorption on cluster is calculated by density functional theory method at B3LYP/lanl2DZ level. The cluster were kept frozen during the optimization processes.
