Dimerization of Metallofullerenes for Enhanced Nonlinear Optical Property.

08:00 EDT 19th September 2018 | BioPortfolio

Summary of "Dimerization of Metallofullerenes for Enhanced Nonlinear Optical Property."

In this work, we theoretically designed a new class of fullerene derivatives, metallofullerene heterodimers, through cross dimerization of metallofullerene monomers Li@C60, Y@C82 and Y2@C80. The molecular structures, electronic structures, linear and nonlinear optical properties of the heterodimers were studied by using density functional theory calculations. We found that two fullerene cages are connected through a relatively weak carbon-carbon single bond. Inter-cage electron transfer takes place in the heterodimers because of the different electron accepting ability of the metallofullerene moieties. The first hyperpolarizability of the metallofullerenes increases remarkably as a result of dimerization. Time-dependent density functional theory calculations reveal that the enhanced first hyperpolarizability of the dimer is associated with charge transfer transitions. This study demonstrates that covalent dimerization is an efficient way to improve the nonlinear optical response of metallofullerenes.


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This article was published in the following journal.

Name: Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641


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