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Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 11, 114107Article in journal (Refereed) Published
Abstract [en]

We present frequency-dependent polarizabilities and C6 dipole-dipole dispersion coefficients for a wide range of fullerene molecules including C60, C70, C78, C80, C 82, and C84. 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 C6 coefficients using the Casimir-Polder relation. Overall, the C60 and C70 average static polarizabilities α(0) agree to better than 2 with linear-response coupled-cluster single double and experimental benchmark results, and the C6 coefficient of C60 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 α(0) and C6. We find that the static polarizabilities and the C6 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 C6 power-dependence on N is much smaller than the value predicted recently based on a classical-metallic spherical-shell approximation of the fullerenes. © 2013 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013. Vol. 138, no 11, 114107
Keyword [en]
Coupled-cluster singles, Dispersion coefficient, Experimental benchmarks, Frequency-dependent polarizabilities, Linear polarization, Number of carbon atoms, Static polarizabilities, Time-dependent hartree-fock, Quantum chemistry, Van der Waals forces, Fullerenes
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198739DOI: 10.1063/1.4795158ISI: 000316544500009Scopus ID: 2-s2.0-84875757126OAI: oai:DiVA.org:kth-198739DiVA: diva2:1059088
Note

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-12Bibliographically approved

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