Are single C60 fullerenes dielectric or metallic?

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Understanding interactions between charges and spherical molecules is crucial for predicting chemical reaction dynamics.
• Existing models often simplify the electronic response of molecules like C60.

Purpose of the Study:

• To derive analytical solutions for charge-sphere interactions, considering polarization effects.
• To compare the efficacy of metal and dielectric sphere models for C60 using Density Functional Theory (DFT).

Main Methods:

• Analytical solutions for electrostatic interactions with infinite-order polarization.
• Density Functional Theory (DFT) calculations for point charge interactions with C60.

Main Results:

• Analytical solutions accurately model polarization effects in charge-sphere interactions.
• DFT results show the metal sphere model better represents C60's electronic response than the dielectric model.

Conclusions:

• The metal sphere model is superior for describing C60's interaction with point charges.
• These models are vital for calculating charge transfer energy barriers in C60 reactions and understanding particle polarizability.