Encapsulation of glycine inside C60 fullerene: Impact of confinement

Publication date: Available online 25 September 2019Source: Physics Letters AAuthor(s): Mozhgan Shahamirian, S.M. AzamiAbstractConfinement of glycine inside C60 fullerene (gly@C60) is analyzed via geometrical, energetic and deformation density of intermolecular interaction. Results shows that the both fragments are significantly deformed due to the compression imposed by the confinement. Also kinetic energy pressure and relaxation deformation density analyses are used to describe the nature of interaction between components, and topological analysis of the steric deformation density in gly@C60 was carried out to find the critical points of the charge deformation due to steric effects. The relevance between different types of energies and charge displacement show almost identical sensitivity of energies to the repulsive interaction.

Source: Physics Letters A - September 26, 2019 Category: Physics Source Type: research