GS0311 カーボンナノチューブ内コロネン積層の形成過程と構造解析

Abstract

Carbon nanotubes (CNTs) can be used as templates where polycyclic aromatic hydrocarbon (PAH) molecules are stacked. Since coronene molecules have fluorescence characteristics, such columnar stacks of coronene molecules within CNTs can be used as fluorescence probes standing a severe environment. In this report, the morphology of coronene molecules encapsulated in a CNT is investigated. First, the minimum-energy structures of them are obtained by conjugate gradient minimization. Next, encapsulation of coronene molecules into a CNT is simulated by molecular-dynamics simulation. The tilt angle, relative rotational angle, and intermolecular distance of the stacked coronene molecules within a CNT are calculated both from the minimum-energy structures and from the final structures in the dynamic simulations. It is found that the tilt angle decreases with increasing the CNT diameter up to about 1.56 nm, and that the intermolecular distance is almost a constant for all the CNT diameters.