The existence of atomic-like states of silicon in siloxanic networks: A DFT approach

@inproceedings{Giorgi2005TheEO,
  title={The existence of atomic-like states of silicon in siloxanic networks: A DFT approach},
  author={Giacomo Giorgi and Paola Belanzoni and Gianfranco Cerofolini and Antonio Sgamellotti},
  year={2005}
}
In this paper, we intend to demonstrate the possible presence of atomic-silicon cryptates in siloxanic networks by using a density functional approach. Since model molecules have been employed to model the candidate sites to host atomic silicon, we found that metastable adducts can be formed only in regions where the siloxanic network is not subjected to steric constraints; differently, stationary states are unstable in highly reticulated siloxanic networks. Our conclusions reveal that Si atom… CONTINUE READING