DOI: 10.1063/1.474753. First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface

First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface

10.1063/1.474753

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a first-principles density-functional study for ethylene adsorption on the Si(100)-(2×1) surface. Ethylene is di-σ bonded to the surface Si dimers with the adsorption energy of 1.81 eV. The dimer-maintained adsorption structure is found to be more stable than the dimer-cleaved one by 0.91 eV. Our calculations on the post-exposure of the ethylene-saturated surface to atomic hydrogen demonstrate the formation of Si-H bonds, the cleavage of the Si dimer bonds, and the minor changes for the chemisorbed ethylene, which is in good agreement with the recent experimental observations.

Bibliography

Pan, W., Zhu, T., & Yang, W. (1997). First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2Ã1) surface. The Journal of Chemical Physics, 107(10), 3981â3985.

Authors 3

Wei Pan (first)
Tianhai Zhu (additional)
Weitao Yang (additional)

References 30 Referenced 73

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:10 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 1 a.m.)
Issued	27 years, 11 months ago (Sept. 8, 1997)
Published	27 years, 11 months ago (Sept. 8, 1997)
Published Print	27 years, 11 months ago (Sept. 8, 1997)

Funders 0

None

BibTeX

@article{Pan_1997, title={First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474753}, DOI={10.1063/1.474753}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pan, Wei and Zhu, Tianhai and Yang, Weitao}, year={1997}, month=sep, pages={3981–3985} }

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