抄録
Pyrene is a rhombic-shaped flat polycyclic aromatic hydrocarbon molecule with blue fluorescence property. If pyrenes are encapsulated into a single-walled carbon nanotube (SWCNT), the resulting hybrids might be fluorescent probes for diseased sites in organisms. In this paper, dynamic encapsulation of pyrenes into a SWCNT is simulated using molecular dynamic method. If an edge-opened SWCNT is inserted into an equilibrated pyrene atmosphere, spontaneous encapsulation of pyrenes into the SWCNT starts and continues until the SWCNT is filled with pyrenes. The encapsulated pyrenes are deformed to be of the shape of saddle and inevitably form their dimers with their faces parallel to the SWCNT inner wall. After the SWCNT is filled with such dimers, they start to make angles with the SWCNT axis sequentially from the end of the SWCNT where additional pyrenes enter the SWCNT. The tilt angles of the stacked pyrenes are calculated, and their dependences on the SWCNT diameter are expressed by a semi-analytical formula useful for controlling the morphologies of the stacked molecules.