Change search
ReferencesLink to record
Permanent link

Direct link
Polarizabilities and van der Waals C-6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 2, 024311Article in journal (Refereed) Published
Abstract [en]

The van der Waals C-6 coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C-6 proportional to N-2.2 as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N-2.75 as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes by fitting against accurate ab initio calculations. This model shows that C-6 proportional to N-2.8, which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole-dipole term scales almost linearly with the number of carbon atoms.

Place, publisher, year, edition, pages
2016. Vol. 145, no 2, 024311
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-193239DOI: 10.1063/1.4955193ISI: 000381153600022PubMedID: 27421409ScopusID: u1c4e2k0OAI: diva2:1033922

QC 20161010

Available from: 2016-10-10 Created: 2016-09-30 Last updated: 2016-10-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Norman, Patrick
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Chemical Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

ReferencesLink to record
Permanent link

Direct link