Here we show that the dynamic simulation of a molecular collision can give insight into new molecular species. In this way, a new stable isomer of C20 (IV) has been found. It is planar with pentagonal form. This isomer is high in energy compared to the three most stable previously known isomers of C20: cage (I), bowl (II) and ring (III). Most interestingly, we show that using this new isomer it is possible to construct a macrobucky C240 (V) that is also stable. The electronic structure of this new isomer of C240 is very different from properties of the C240 fullerene. Contrary to the C240 fullerene, in the new isomer the π electrons are localized.
Physical Chemistry Chemical Physics
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