Revisit of the Saito-Dresselhaus-Dresselhaus C2 ingestion model: on the mechanism of atomic-carbon-participated fullerene growth:

摘要

We introduce a mechanistic study based on a controversial fullerene bottom-up growth model proposed by R. Saito, G. Dresselhaus, and M. S. Dresselhaus. The so-called SDD C2 addition model has been dismissed as chemically inadmissible but here we prove that it is feasible via successive atomic-carbon-participated addition and migration reactions. Kinetic calculations on the formation of isolated pentagon rule (IPR)-obeying C70 and Y3N@C80 are carried out by employing the SDD model for the first time. A stepwise mechanism is proposed with a considerably low barrier of ca. 2 eV which is about 3 eV lower than a conventional isomerization-containing fullerene growth pathway.