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   Articles with "100 surfaces" as a keyword



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Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors

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recommendations! Published in 2018 at "Applied Surface Science"

DOI: 10.1016/j.apsusc.2018.02.035

Abstract: Abstract Reactions leading to elimination of chlorine atoms from growing Si(100) surfaces were simulated using clusters of silicon atoms of different sizes and shapes, and at the UB3LYP/6–31 g(d,p) level of theory. The reactions of type… read more here.

Keywords: chlorine atoms; atoms growing; growing 100; elimination chlorine ... See more keywords
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Dangling bonds on the Cl- and Br-terminated Si(100) surfaces

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recommendations! Published in 2022 at "Applied Surface Science"

DOI: 10.1016/j.apsusc.2022.153080

Abstract: Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to… read more here.

Keywords: bonds terminated; surface; dangling bonds; 100 surfaces ... See more keywords
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Dynamics of reactions inhibiting epitaxial growth of Si(100) surfaces via interaction with hydrogen chloride

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recommendations! Published in 2018 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2018.08.037

Abstract: Abstract The dynamics of reactions of HCl at growing Si(100) surfaces was investigated through computational methods, using clusters of different sizes and shapes. The analysis was conducted through Gaussian09 at the B3LYP/6-31G(d,p) level. It was… read more here.

Keywords: dynamics reactions; surface; moiety; sicl2 moiety ... See more keywords
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Asymmetric-dimer reconstruction and semiconducting properties of Mg2Si(100) surfaces: Prediction from meta-GGA and hybrid functional study

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recommendations! Published in 2019 at "Solid State Sciences"

DOI: 10.1016/j.solidstatesciences.2019.106030

Abstract: Abstract Mg2Si is an important semiconducting silicide material with promising applications in optoelectronics, thermoelectrics, and photovoltaics. Mg2Si(001)-(1 × 1) surfaces have been suggested to be metallic from density functional (DFT) studies performed within local density (LDA) and… read more here.

Keywords: reconstruction; mg2si 100; hybrid functional; meta gga ... See more keywords
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DFT Study of adsorption and diffusion of H2O and related species on Cu(100) surfaces

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recommendations! Published in 2021 at "Surface Science"

DOI: 10.1016/j.susc.2021.121920

Abstract: Abstract An extensive study of adsorption and diffusion of O , O 2 , O H and H 2 O on C u ( 100 ) surfaces was performed by means of DFT calculations. The… read more here.

Keywords: study adsorption; adsorption; diffusion; 100 surfaces ... See more keywords
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Interactions of Water with the (111) and (100) Surfaces of Ceria

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recommendations! Published in 2017 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.7b08150

Abstract: This density functional theory study compares water adsorption on the ceria (111) and (100) surfaces. In the absence of water, the (111) surface is more stable than the polar (100) surface, but at higher water… read more here.

Keywords: water; surface; water 111; 111 100 ... See more keywords