DOI: 10.1063/1.1636722. Improved interatomic potentials for silicon–fluorine and silicon

Improved interatomic potentials for silicon–fluorine and silicon–chlorine

10.1063/1.1636722

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Improved sets of empirical interatomic potentials for silicon–fluorine and silicon–chlorine are presented. The Tersoff–Brenner potential form has been reparameterized using the density-functional theory (DFT) cluster calculations of Walch. Halogenated silicon cluster energetics computed with DFT are, on average, within several tenths of an eV of the energies of the corresponding clusters with the reparameterized empirical potential for both Si–F and Si–Cl. Using the reparameterized Tersoff–Brenner potentials, molecular-dynamics simulations of F and Cl atom exposure to undoped silicon surfaces are in excellent agreement with published data on etch probability, halogen coverage at steady state, and etch product distributions.

Bibliography

Humbird, D., & Graves, D. B. (2004). Improved interatomic potentials for siliconâfluorine and siliconâchlorine. The Journal of Chemical Physics, 120(5), 2405â2412.

Authors 2

David Humbird (first)
David B. Graves (additional)

References 36 Referenced 55

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Dates

Type	When
Created	21 years, 7 months ago (Jan. 24, 2004, 11:12 p.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 4:14 a.m.)
Indexed	1 month, 2 weeks ago (July 16, 2025, 8:33 a.m.)
Issued	21 years, 7 months ago (Feb. 1, 2004)
Published	21 years, 7 months ago (Feb. 1, 2004)
Published Print	21 years, 7 months ago (Feb. 1, 2004)

Funders 0

None

BibTeX

@article{Humbird_2004, title={Improved interatomic potentials for silicon–fluorine and silicon–chlorine}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1636722}, DOI={10.1063/1.1636722}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Humbird, David and Graves, David B.}, year={2004}, month=feb, pages={2405–2412} }

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