Structural models of amorphous C59N; A Reverse Monte Carlo analysis of neutron diffraction data

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

We performed Reverse Monte Carlo (RMC) simulations to study the amorphous structure of a heterofullerene, C59N. Neutron diffraction data of the powder sample with about 0.7 g were collected for 16 h at room temperature, using the neutron powder diffractometer NPDF [1] at the Manuel Lujan Neutron Scattering Center of Los Alamos National Laboratory. By using fourier transformation of the scattering function S(Q), the atomic pair distribution function (PDF) of the C59N was obtained.