DOI: 10.1063/1.461245. Calculation of the Si–H bond energies for the monohydride phase of Si(100)

Calculation of the Si–H bond energies for the monohydride phase of Si(100)

10.1063/1.461245

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Ab initio calculations are carried out on Si9H12, Si9H13, and Si9H14 clusters, chosen to model the Si(100)–(2×1) reconstructed surface and its hydrides. A value of 56 kcal/mol is obtained for the energy of the recombinative hydrogen desorption. The energies required to remove the first and second H atoms from a doubly-occupied site are 81 and 76 kcal/mol, respectively.

Bibliography

Nachtigall, P., Jordan, K. D., & Janda, K. C. (1991). Calculation of the SiâH bond energies for the monohydride phase of Si(100). The Journal of Chemical Physics, 95(11), 8652â8654.

Authors 3

Petr Nachtigall (first)
Kenneth D. Jordan (additional)
Kenneth C. Janda (additional)

References 27 Referenced 114

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{'key': '2024021011522969600_r9', 'first-page': '344', 'volume': '36', 'year': '1991', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1991)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:36 a.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 6:42 a.m.)
Issued	33 years, 8 months ago (Dec. 1, 1991)
Published	33 years, 8 months ago (Dec. 1, 1991)
Published Print	33 years, 8 months ago (Dec. 1, 1991)

Funders 0

None

BibTeX

@article{Nachtigall_1991, title={Calculation of the Si–H bond energies for the monohydride phase of Si(100)}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.461245}, DOI={10.1063/1.461245}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nachtigall, Petr and Jordan, Kenneth D. and Janda, Kenneth C.}, year={1991}, month=dec, pages={8652–8654} }

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