Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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.ORCID iD: 0000-0002-1191-4954
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
American Institute of Physics (AIP), 2016. Vol. 145, no 2, 024311
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-193239DOI: 10.1063/1.4955193ISI: 000381153600022PubMedID: 27421409Scopus ID: 2-s2.0-84978488799OAI: oai:DiVA.org:kth-193239DiVA: diva2:1033922
Note

QC 20161010

Available from: 2016-10-10 Created: 2016-09-30 Last updated: 2017-11-29Bibliographically 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

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 8 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf