Comment on 'Surface-charge distribution on a dielectric sphere due to an external point charge: examples of C_(60) and C_(240) fullerenes, Phys. Chem. Chem. Phys., 2013, 15, 20115'

摘要

Raggi, Stace, and Bichoutskaia use Density Functional Theory (DFT) to calculate the surface charge distribution on a C_(60) molecule in the presence of an external point charge. They obtain partial atomic charges on the carbon atoms by means of the Mulliken population analysis method, which is known to give reliable information on the relative charge distribution while the absolute magnitude is sensitive to the basis set. In addition, they use classical electrostatics to calculate the surface charge distribution on a dielectric sphere due to an external point charge and compare the relative charge distribution with their DFT results. They find good agreement when considering a dielectric sphere of radius a = 3.8 A and relative permittivity ε = 3.45 for small and large distances, h, between the point charge and the center of the sphere/molecule. From these results they seem to suggest that a C_(60) molecule is best described as a dielectric sphere with ε = 3.45 when it interacts with an external point charge.