Size and shape effects on complexes of fullerenes with carbon nanorings: C 50 | and C 76 | as CPP and CPPA guests
Using dispersion-corrected DFT methods, an exhaustive computational study of all possible complexes between the carbon nanorings, CNRs, CPP and 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...
|Published in:||Structural Chemistry : Computational and Experimental Studies of Chemical and Biological Systems, Vol. 30, No. 3 (2019), p. 647-656|
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|Item Description:||The online version of this article ( https://doi.org/10.1007/s11224-018-1209-y) contains supplementary material, which is available to authorized users.|
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Structural Chemistry : Computational and Experimental Studies of Chemical and Biological Systems, Vol. 30, No. 3 (2019), p. 647-656