Intermolecular interaction between Al12N12 nanocage, carbon dioxide and oxygen molecules

Adsorption of gaseous molecules on outersurface of nanostructures is one of the interestingproperties. In this respect, Al12N12 inorganic system ischosen as nanocage, while oxygen and carbon dioxide areconsidered to interact with the nanocage. Two modes havebeen considered in this study. Steric and relaxationdeformation densities are employed to find the nature ofchemical interaction between these two fragments andresults confirm strong steric interaction in theintermolecular area, while the role of relaxation interactionis not negligible. All deformation density calculations fortwo models of configuration have been investigated usingthe density functional theory (DFT) calculations by M06-2X methods and 6-311++G** basis set. Interaction energyfor two models of molecules has been examined andcompared utilizing the method of computation. To getinsight into steric and attractive parts of the intermolecularinteraction, deformation density is decomposed to twointrinsic components: kinetic energy pressure andrelaxation. Competition between these two componentshas been performed in this research.