Bisadducts of the C60 and C70 fullerenes with anthracene: Isomerism and DFT estimation of stability and polarizabilityстатья
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Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.
Авторы:
Sabirov D.S. ,
Terentyev A.O. ,
Cataldo F.
Журнал:
Computational and theoretical chemistry
Том:
1081
Год издания:
2016
Издательство:
Elsevier
Местоположение издательства:
United States
Первая страница:
44
Последняя страница:
48
DOI:
10.1016/j.comptc.2016.02.012
Аннотация:
In the present work, stability and anisotropy of polarizability of possible regioisomeric C60-anthracene (C60ant2) and C70-anthracene (C70ant2) bisadducts have been studied by the PBE/3ζ density functional theory method (7 and 14 isomers, respectively) to indicate the most isotropic bisadducts, which are considered more appropriate for organic solar cells than their anisotropic counterparts. As found, anisotropy of polarizability is quadratically correlated with the interaddend distance in each isomeric set. The compounds C60ant2-cis-2 and C70ant2-cc1cc2 are characterized with the lowest calculated anisotropies and, hence, recommended for isolation, purification and further testing in photovoltaics. © 2016 Elsevier B.V.
Добавил в систему:
Сабиров Денис Шамилевич