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|Title:||Continuous approximation for interaction energy of adamantane encapsulated inside carbon nanotubes|
James M. Hill
South Carolina Commission on Higher Education
Université de Toulouse
University of South Australia
|Keywords:||Chemistry;Physics and Astronomy|
|Citation:||Chemical Physics Letters. Vol.693, (2018), 34-39|
|Abstract:||© 2018 Elsevier B.V. The interaction energy for two adjacent adamantane molecules and that of adamantane molecules encapsulated inside carbon nanotubes are investigated considering only dipole-dipole induced interaction. The Lennard-Jones potential and the continuous approximation are utilised to derive analytical expressions for these interaction energies. The equilibrium distance 3.281 Å between two adamantane molecules is determined. The smallest carbon nanotube radius b0 that can encapsulate the adamantane molecule and the radius of the tube bmax that gives the maximum suction energy, linearly depend on the adamantane radius, are calculated. For larger diameter tubes, the off axis position has been calculated, and equilibrium distance between molecule and tube wall is found to be close to the interlayer spacing in graphene.|
|Appears in Collections:||Scopus 2018|
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