Abstract
The sets of empirical interatomic potentials for silicon-fluorine and silicon-chlorine were studied. The calculation were performed on small clusters of atoms. It was observed that the molecular dynamics simulations required an interatomic potential. The parameters accounting for Si-halogen bond energy dependence on adjacent Si-bonded atoms were adjusted to better match cluster energetics.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2405-2412 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 120 |
| Issue number | 5 |
| DOIs | |
| State | Published - Feb 1 2004 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry