Year: 2006
Type: article
Abstract: The stable configurations of small fullerenes (C 20 and C 28 ) encapsulated inside single wall carbon nanotubes (SWNTs) of different diameters were investigated by molecular dynamics simulations. The interactions between carbon atoms were described by a combination of the many-body Brenner potential with the Lennard-Jones (LJ) potential. We observed that the filling of small fullerenes into nanotubes with diameters larger than 10.85 Å ((8, 8) SWNT) is an exothermic process. During the annealing process the fullerenes arrange themselves into complex phases, which may be one-(chain), two-(zigzag) or three-dimensional, depending on the tube diameter. This tube size dependence is very similar to that of C 60 , which has been experimentally observed. A comparison with the prediction of the hard-sphere model also finds a satisfactory level of consistency, indicating the dense packing nature of fullerene configurations in SWNTs.
Source: Nanotechnology
Institution: Fudan University
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Award: 原子簇组装纳米材料的探索研究
OpenAlex ID: W1625589462