Intermolecular interaction between Al12N12 nanocage, carbon dioxide and oxygen molecules

Document Type : Articles


1 Deparetment of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran

2 Deparetment of Chemistry, Fasa Branch, Islamic Azad University, Fasa, Iran

3 Deparetment of Chemistry, College of Sciences, Yasouj University, Yasouj, Iran


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.


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