Theoretical investigation of the formation mechanism of metallofullerene Y@C82 |
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| Authors: | Gan Li-Hua Wang Chun-Ru |
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| Affiliation: | Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China. |
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| Abstract: | 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. |
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