Charge-dipole model to compute the polarization of fullerenes

Abstract

The authors present a charge-dipole model for the calculation of the polarization of fullerenes and carbon nanotubes. By expressing the electrostatic interactions in terms of normalized propagators, the technique achieves a better consistency and an improved stability. In its most elementary form, the model depends on a single parameter and provides an excellent agreement with reference data. The technique is illustrated with a C720 fullerene and enables one to quantify the role of free charges in the polarization of these structures. The positioning of these charges suggests that field-induced adsorption of small molecules should be enhanced at pentagonal rings and defects.

Gigahertz Dielectric Polarization of Substitutional Single Niobium Atoms in Defective Graphitic Layers

“…As to the heterogeneous microstructures, the oscillation of localized space charges at subnanometer scale interfaces is, therefore, considered a main contributor to the dielectric polarization phenomenon with similarities to a boundary layer capacitor [16][17][18][19][20][21][22]. Assuming all the NbC clusters are spherical in shape, one can estimate that the increased interface area for the ðNb þ NbCÞ=C composite is about 30% higher relative to the NbC=C composite.…”

“…Under an external electromagnetic field, this polarized charge oscillates at a specific time scale, resulting in a delayed response to the external field (see Fig. S2 and the discussion in the Supplemental Material [14]) [15,17,18].…”

Many-body effects and simulations of potassium channels

“…This work in turn was the basis for a series of publications including those by Ponder and co-workers (Ren & Ponder 2002Schnieders et al 2007), in which induced dipoles were used to study small-molecule systems and solvation effects. Indeed, the method of modelling polarization by explicit induced dipoles has been applied to models of a wide range of systems (Borodin & Smith 2006a,b;Mayer et al 2006), including force fields designed for protein systems (Wang et al 2006). Calculations by Baucom et al (2004) have demonstrated that this brings about a meaningful improvement in the modelling of a DNA strand.…”

Electric field induced effects in Y3N@[C80]6− anionic solid

“…[10][11][12] Dipole polarizability of the M 3 N@C 2n fullerenes have been studied by using density functional theory (DFT). [13][14][15] Unlike nonmetal endohedral fullerenes, M 3 N@C 2n show smaller dipole polarizability than the corresponding C 2n empty cage because the induced electric field of the carbon cage is reduced by inserting the M 3 N cluster. Functionalization of Sc 3 N@C 80 has been accomplished using both a Diels-Alder reaction and an azomethine ylide addition.…”