Intermolecular Interaction between Al12N12 Nanocage, Carbon Dioxide and Oxygen Molecules

Adsorption of gaseous molecules on outer surface of nanostructures is one of the interesting properties. In this respect, Al12N12 inorganic system is chosen as nanocage, while oxygen and carbon dioxide are considered to interact with the nanocage. Two modes have been considered in this study. Steric and relaxation deformation densities are employed to find the nature of chemical interaction between these two fragments and results confirm strong steric interaction in the intermolecular area, while the role of relaxation interaction is not negligible. All deformation density calculations for two models of configuration have been investigated using the density functional theory (DFT) calculations by M06- 2X methods and 6-311++G** basis set. Interaction energy for two models of molecules has been examined and compared utilizing the method of computation. To get insight into steric and attractive parts of the intermolecular interaction, deformation density is decomposed to two intrinsic components: kinetic energy pressure and relaxation. Competition between these two components has been performed in this research.