FTIR Measurement of the Hydrogenated Si(100) Surface: The Structure-Vibrational Interpretation by Means of Periodic DFT Calculation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00354468" target="_blank" >RIV/68407700:21230/21:00354468 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/21:00542449 RIV/61389021:_____/21:00542449 RIV/61388963:_____/21:00542449
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.0c11176" target="_blank" >https://doi.org/10.1021/acs.jpcc.0c11176</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.0c11176" target="_blank" >10.1021/acs.jpcc.0c11176</a>

Result language
angličtina
Original language name
FTIR Measurement of the Hydrogenated Si(100) Surface: The Structure-Vibrational Interpretation by Means of Periodic DFT Calculation
Original language description
The periodic density functional theory (periodic DFT) method was employed for the interpretation of infrared radiation spectra (IR spectra) measured for the hydrogen-covered H/Si(100) surface after the standard step of native oxide removal by brief etching in 40% NH4F. The IR employed the attenuated total reflectance (ATR) method. The periodic DFT calculations of IR spectra focused on reconstructions of H/Si(100) that involved combinations of surface-terminating Si-H groups including the double-occupied dimer (DOD), dihydride (DH), and trihydride (TH). The IR spectra calculated with periodic DFT for H/Si(100) surfaces were compared with the IR spectra calculated by means of DFT in Si-H clusters. The periodic DFT provided considerably better and more reliable theoretical description of the IR spectra by keeping the periodicity of the silicon material that guaranteed proper spatial distribution of the Si-H species within H/Si(100).
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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