Size and shape effects on complexes of fullerenes with carbon nanorings: C 50 | and C 76 | as [10]CPP and [6]CPPA guests

Using dispersion-corrected DFT methods, an exhaustive computational study of all possible complexes between the carbon nanorings, CNRs, [10]CPP and [6]CPPA with the fullerenes C50 and C76 was carried out. For C50, the two more favorable isomers (with D5h and D3 symmetry) were chosen, and for C76, th...

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Bibliographic Details
Published in:Structural Chemistry : Computational and Experimental Studies of Chemical and Biological Systems, Vol. 30, No. 3 (2019), p. 647-656
Main Author: González-Veloso, Iván
Other Involved Persons: Rodríguez-Otero, Jesús ; Cabaleiro-Lago, M.
Format: electronic Article
Item Description:The online version of this article ( contains supplementary material, which is available to authorized users.
Physical Description:Online-Ressource
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