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Non-additivity of polarizabilities and van der Waals C-6 coefficients of fullerenes
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
University of Pittsburgh, PA USA .
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 11Article in journal (Refereed) Published
Abstract [en]

We present frequency-dependent polarizabilities and C-6 dipole-dipole dispersion coefficients for a wide range of fullerene molecules including C-60, C-70, C-78, C-80, C-82, and C-84. The static and dynamic polarizabilities at imaginary frequencies are computed using time-dependent Hartree-Fock, B3LYP, and CAM-B3LYP ab initio methods by employing the complex linear polarization propagator and are subsequently utilized to determine the C-6 coefficients using the Casimir-Polder relation. Overall, the C60 and C70 average static polarizabilities alpha(0) agree to better than 2% with linear-response coupledcluster single double and experimental benchmark results, and the C-6 coefficient of C-60 agrees to better than 1% with the best accepted value. B3LYP provides the best agreement with benchmark results with deviations less than 0.1% in alpha(0) and C-6. We find that the static polarizabilities and the C-6 coefficients are non-additive, and scale, respectively, as N1.2 and N2.2 with the number of carbon atoms in the fullerene molecule. The exponent for C-6 power-dependence on N is much smaller than the value predicted recently based on a classical-metallic spherical-shell approximation of the fullerenes.

Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2013. Vol. 138, no 11
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-91546DOI: 10.1063/1.4795158ISI: 000316544500009OAI: oai:DiVA.org:liu-91546DiVA: diva2:618296
Note

Funding Agencies|Swedish Research Council|621-2010-5014|National Supercomputer Centre (NSC), Sweden||

Available from: 2013-04-26 Created: 2013-04-26 Last updated: 2017-12-06

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Kauczor, JoannaNorman, Patrick

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