Are single C-60 fullerenes dielectric or metallic?
2012 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 47, 16360-16364 p.Article in journal (Refereed) Published
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 C60 molecule much better than the dielectric sphere model. These findings are particularly important for calculations of energy barriers for charge transfer in reactions involving C60 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.
Place, publisher, year, edition, pages
2012. Vol. 14, no 47, 16360-16364 p.
IdentifiersURN: urn:nbn:se:su:diva-85009DOI: 10.1039/c2cp42884aISI: 000311161700024OAI: oai:DiVA.org:su-85009DiVA: diva2:582307