First-principles-derived dynamics of a surface reaction: Fluorine etching of Si(100)

Paul C. Weakliem, Christine J. Wu, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

95 Scopus citations


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 languageEnglish (US)
Pages (from-to)200-203
Number of pages4
JournalPhysical review letters
Issue number1
StatePublished - 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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