A new isomer of C-20 and a way to a new C-240

作者：Cardenas Carlos^*; Munoz Francisco; Munoz Macarena; Bernardin Alejandro; Fuentealba Patricio

来源：Physical Chemistry Chemical Physics, 2012, 14(43): 14810-14814.

DOI：10.1039/c2cp41691c

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 C-20 (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 C-20: cage (I), bowl (II) and ring (III). Most interestingly, we show that using this new isomer it is possible to construct a macrobucky C-240 (V) that is also stable. The electronic structure of this new isomer of C-240 is very different from properties of the C-240 fullerene. Contrary to the C-240 fullerene, in the new isomer the p electrons are localized.

• 出版日期2012