Predicting polarisation hemisphere switch in C60 caused by the motion of an internal point charge with an electrostatic and quantum chemistry solutions

TL;DR

This paper presents a classical electrostatic model for predicting polarization hemisphere switching in C60 fullerenes caused by an internal point charge, validated against quantum chemical calculations, with implications for nanoscale electronic switches.

Contribution

It introduces a combined electrostatic and quantum approach to predict polarization switching in C60 due to internal charge movement, a novel insight for nanotechnology applications.

Findings

Good qualitative agreement between classical and quantum results.

Polarization switch occurs with internal charge movement in C60.

Potential application as a nanoscale polarisable switch.

Abstract

A classical electrostatic solution for polarisation charge on the interface of a dielectric cavity interacting with an internal point charge is presented. This solution comes from the Gauss electrostatic potential as a sum of two terms, the cavity and the point charge, expanded with Legendre polynomials. Subsequent application of the Dietrich-Newman boundary conditions defines the problem of emptiness in the inside and isotropic dielectric medium on the outside of the spherical interface to obtain an equation which describes the surface charge density on the interface. These results are compared with quantum chemical calculations using density functional theory for neutral C60 fullerenes. Comparison showed that there was good qualitative agreement between the classical electrostatic theory and quantum calculations. The polarisation effect that occurs as a result of the motion of the trapped particle inside the C60 molecule shows potential for a polarisable nanoswitch which might be used in nanotechnology as electronic component.