Are single C60 fullerenes dielectric or metallic?

• Published in: Physical chemistry chemical physics : PCCP 2012-12, Vol.14 (47), p.1636-16364
• Main Authors: Zettergren, Henning, Forsberg, Björn O, Cederquist, Henrik
• Format: Article
• Language: English
• Subjects: Chemistry; Colloidal state and disperse state; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; General and physical chemistry; Materials science; Physical and chemical studies. Granulometry. Electrokinetic phenomena; Physics; Specific materials
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp42884a

We present analytical solutions for the interaction energies between a static point charge and a metal- or a dielectric sphere. These solutions include polarization effects to infinite orders in the inverse of the distance between the point charge and the spheres. Further, we present Density Functional Theory (DFT) calculations of interaction energies for a point charge in ranges of fixed positions outside a neutral or a singly charged C 60 molecule. Based on these DFT results, we conclude that the metal sphere model describes the electronic response of the C 60 molecule much better than the dielectric sphere model. These findings are particularly important for calculations of energy barriers for charge transfer in reactions involving C 60 molecules. The metal- and dielectric models should further be useful for descriptions of, for example, the polarizabilities of and interactions with conducting and insulating spherical clusters or particles. Density Functional Theory calculations are used to investigate if isolated C 60 molecules exhibit metallic or dielectric behaviours when perturbed by static external charges.