Abstract
An empirical TersofF-type interatomic potential has been developed for describing Si-H interactions. The potential gives a reasonable fit to bond lengths, angles and energetics of silicon hydride molecules and hydrogen-terminated silicon surfaces. The frequencies of most vibrational modes are within 15% of the experimental and ab initio theory values. The potential is computationally efficient and suitable for molecular dynamics investigations of various processing treatments of hydrogen-terminated silicon surfaces.
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Murty, M.R., Atwater, H.A. Empirical Interatomic Potential for Si-H Interactions. MRS Online Proceedings Library 317, 355–361 (1993). https://doi.org/10.1557/PROC-317-355
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DOI: https://doi.org/10.1557/PROC-317-355