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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68378271:_____/21:00542449 RIV/61389021:_____/21:00542449 RIV/61388963:_____/21:00542449

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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).

Název v anglickém jazyce

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

Popis výsledku anglicky

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).

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

125

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

9219-9228

Kód UT WoS článku

000648873500030

EID výsledku v databázi Scopus

2-s2.0-85106527068