On the mechanics of C60 fullerene inside open carbon nanocones: A continuum study

•New analytical expressions are derived for interaction between C60 fullerene and open CNCs.•Effects of different geometrical parameters on the vdW interactions are examined.•Fullerene molecule undergoes an asymmetrical motion inside an open CNC.•Preferred positions related to concentric and eccentric configurations are identified.

Presented herein is a comprehensive study on the mechanics of concentric and eccentric C60 fullerenes inside open carbon nanocones (CNCs) on the basis of the continuum approximation along with the 6–12 Lennard-Jones (LJ) potential function. For concentric configuration, new analytical expressions are derived to evaluate van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Also, semi-analytical expressions in terms of double integrals are extracted to determine the potential energy of an offset C60 fullerene inside open CNCs. The proposed expressions are demonstrated to be dependent on whether the fullerene enters the open nanocone through the small end or the wide end. The effects of geometrical parameters such as small end radius, wide end radius and vertex angle of open nanocone on the distributions of vdW potential energy and interaction force are fully investigated. It is found that the fullerene molecule undergoes an asymmetrical motion inside CNCs. Moreover, for concentric and eccentric configurations, preferred position of system, for which potential energy reaches its minimum value, is obtained for different sizes of nanocone.

Graphical abstractA continuum approach is developed to study the mechanics of concentric and eccentric C60 fullerenes inside open carbon nanocones under different system parameters.Figure optionsDownload full-size imageDownload as PowerPoint slide