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

Tsatsoulis, T.; Sakong, S.; Gross, A.; Grüneis, A.

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

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Grüneis, A.
Max Planck Society;

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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.

Cite as: https://hdl.handle.net/21.11116/0000-000E-D418-8

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.