Reverse Monte Carlo simulation approach on the amorphous structure of CN

Ferdows, M.; Suzuya, Kentaro; Kawakita, Yukinobu; Kohara, Shinji*; Kodama, Katsuaki; Yamamoto, Kazunori; Shamoto, Shinichi; Hirata, Takamichi*; Omote, Kenji*; Kasama, Yasuhiko*; et al.

Abstracts of 7th International Symposium on Advanced Materials in Asia-Pacific (NT 2010)/JAIST International Symposium on Nano Technology 2010 (7th ISAMAP), p.25 - 28, 2010/09

We performed Reverse Monte Carlo analysis (RMCA) to study amorphous structure of a heterofullerene, CN by using pulsed neutron powder diffraction data. The scattering function S(Q) shows that the structure is amorphous, while the atomic pair distribution function (PDF) shows that the local structure is similar to that of C. Obtained structures strongly depend on the initial models. Problems for this RMCA method are discussed.