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  Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study

Tsatsoulis, T., Sakong, S., Gross, A., & Grüneis, A. (2018). Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study. Journal of Chemical Physics, 149(24): 244105.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000E-D418-8 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-D419-7
Genre: Journal Article

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 Creators:
Tsatsoulis, T., Author
Sakong, S., Author
Gross, A., Author
Grüneis, A.1, Author
Affiliations:
1Max Planck Society, ou_persistent13              

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 Abstract: We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can predict chemically accurate results for the activation barrier and the chemisorption energy in agreement with experimental findings. These highly accurate results for the reaction energetics enable a deeper understanding of the underlying physical mechanism and make it possible to benchmark widely used density functional theory methods. Published by AIP Publishing.

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Language(s): eng - English
 Dates: 2018
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 744819
ISI: 000454626000009
 Degree: -

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Title: Journal of Chemical Physics
Source Genre: Journal
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Publ. Info: MELVILLE : AMER INST PHYSICS
Pages: - Volume / Issue: 149 (24) Sequence Number: 244105 Start / End Page: - Identifier: ISSN: 0021-9606