Abstract
We present a realistic simulation of the reaction of fluorine with Si(100). Isothermal molecular dynamics simulations, using an analytic many-body potential fit to first-principles quantum mechanical adsorbate-surface and experimental gas phase data, show the initial buildup of the fluorosilyl layer necessary for etching. Several aspects of the microscopic mechanism are revealed. These simulations represent the first time that first-principles- derived surface reaction dynamics have been carried out; we show that this approach is critical to obtaining physically correct results.
Original language | English (US) |
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Pages (from-to) | 200-203 |
Number of pages | 4 |
Journal | Physical review letters |
Volume | 69 |
Issue number | 1 |
DOIs | |
State | Published - 1992 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy