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Polarizability of C60/C70 fullerene [2+1]- and [1+1]-adducts: A DFT-prognosisкнига
- Автор: Sabirov D.S.
- Год издания: 2013
- Место издания: Nova Science Publishers, Inc New York
- Объём: 23 страниц
- ISBN: 978-1-62417-955-6
- Монография
- Аннотация: The paper is devoted to the application of DFT methods to calculation of static polarizabilitiesof fullerene derivatives. The comparison of the calculated and experimental values has beenperformed for polarizabilities of C60, C70 and some fluoro[60]fullerenes. As it has shown, DFTmethods can be effectively used for the prediction of fullerene derivatives polarizabilities,which are necessary for the description of the functioning of fullerene-based nanosystems buthave not been measured by the moment.A model of polarizability for two types of fullerene derivatives C60Xn ([2+1]- and [1+1]-adducts) as a function of the number of added groups has been developed. DFT-calculationsshow that mean polarizabilities of both classes of fullerene derivatives do not grow up linearlywith the increase of the number of addends n and are characterized by negative deviationsfrom the additive scheme, i.e. depression of polarizability takes place. General formula forcalculation of mean polarizability of the functionalized C60 fullerene has been derived basedon polarizability depression. Its applicability to the related compounds (e.g., C70 fullerenederivatives) has been shown.Predicted by us with DFT methods, this interesting phenomenon may be important in thedesign of fullerene-containing nanostructures with regulated polar characteristics. © 2013 Nova Science Publishers, Inc. All rights reserved.
- Добавил в систему: Сабиров Денис Шамилевич