Theoretical investigation of the formation mechanism of metallofullerene Y@C82.
The formation mechanism of metallofullerene Y@C82 was investigated by ab initio calculations with two theoretical models. The first model is a traditional Y@C80 + C2 "fullerene-road" growing mechanism, in which the Y@C82 is assumed to form by combining Y@C80 and C2 fragments, and the second model involves formation by an unclosed C76 and a C6Y fragment. The calculated results showed that the second mechanism is much more energetically favorable.
Gan
Li-Hua
LH
Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China.
Wang
Chun-Ru
CR