Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2 x 1 surface.

@article{Zhang2006DensityFT,
  title={Density functional theory investigation of product distribution following reaction of acrylonitrile on diamond (001)-2 x 1 surface.},
  author={Laibin Zhang and Tingqi Ren and Hongming Wang and Meishan Wang and Chuanlu Yang and Keli Han},
  journal={The journal of physical chemistry. B},
  year={2006},
  volume={110 46},
  pages={23395-402}
}
The reaction of acrylonitrile with the C(001)-2 x 1 surface has been investigated by employing density functional cluster model calculations. The calculations revealed eight possible reaction pathways for acrylonitrile with the surface dimer. Full geometry optimized structures were obtained for all adducts, including intra- and interdimer reaction products… CONTINUE READING