Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous tube approach
B. Verberck, K. H. Michel
Abstract
We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken into account, and several achiral and chiral carbon nanotubes are considered. A comparison with earlier work where the tube was approximated by a continuous cylindrical distribution of carbon atoms is made. We find that such an approximation is valid for high and intermediate tube radii; for low tube radii, minor chirality effects come into play. Three molecular orientational regimes are found when varying the nanotube radius.
Create a lesson
Related papers
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman et al.
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models
Kunyuan Feng, Xibin Liu, Chenchen Liu et al.
Grain Boundary Phase Transitions Enable Diffusionless Climb of Disconnections
Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal
3D Cloud Component Analysis of Atomic Structures
Pai Li
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.