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Polarizabilities and van der Waals C-6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms
University of Pittsburgh, PA 15261 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering. KTH Royal Institute Technology, Sweden.
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 2, 024311- p.Article 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. Published by AIP Publishing.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2016. Vol. 145, no 2, 024311- p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-131711DOI: 10.1063/1.4955193ISI: 000381153600022PubMedID: 27421409OAI: oai:DiVA.org:liu-131711DiVA: diva2:1010243
Available from: 2016-10-03 Created: 2016-09-30 Last updated: 2017-11-30

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