抄録
The usage of a carbon nanotube (CNT) as a template in which polycyclic aromatic hydrocarbon (PAH) molecules, coronene, sumanene, corannulene, etc. are stacked is an example of its indirect application. Although the energetics of corannulene molecules in a SWCNT was discussed in the literature, dynamical encapsulation of them into a SWCNT has not been studied yet, and whether they are orderly stacked or not is still an open question. In the present paper, an effort to answer this question is made. It is revealed corannulnes tend to form an ordered stack or a partially ordered stack, and its structural motif is CC dimers.