Kinetic Energy Pressure and Relaxation Analysis of Intermolecular Interaction between Carbon Nanorings and Some Molecules

Molecular electron densities can be examined in the form of deformation densities which is defined as the difference between total electron density of complex and those of fragments. In this research, deformation density analysis is performed on one ring of (5.0) carbon nanotube as nanoring (CNR) to study the effects of electron density distribution on the interaction between CNR and some small molecules. In this respect, deformation density is decomposed to two intrinsic components kinetic energy pressure and relaxation to get insight into steric and attractive parts of the intermolecular interaction; and results show a competition between these two components.