科研之友
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摘要
The density functional theory calculations are applied for C-20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C-20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C-20 cage are investigated.
- 出版日期2013-1
