LAUSR

Coverage-dependent adsorption and stability of functionalized Ge(1 0 0) and (1 1 1) surfaces

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3 Published in 2022 at "Applied Surface Science"

DOI: 10.1016/j.apsusc.2021.151466

Abstract: Abstract The coverage-dependent adsorption and stability of functionalized Ge(1 0 0) and (1 1 1) surfaces terminated with X and XH (X = –F, –Cl, –Br, -I, –CH3, and –OH) are systematically investigated by employing density functional theory calculations. The chemical bond Ge-X… read more here.

Keywords: adsorption; adsorption stability; surface; coverage ... See more keywords

Rich Coverage-Dependent Carbon Phases Induced by Submonolayer Surface Segregation on Pt(111) at 78 K

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1 Published in 2020 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c00160

Abstract: We report on the systematical investigation of coverage-dependent carbon phases on Pt(111) at sub-monolayer regime, utilizing low energy electron diffraction and scanning tunneling microscopy. At t... read more here.

Keywords: dependent carbon; coverage dependent; carbon phases; rich coverage ... See more keywords

Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles

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1 Published in 2019 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.9b07517

Abstract: We quantify the coverage dependence of the adsorbate–adsorbate and metal–adsorbate interactions for phenol on Pt(111) using density functional theory. For the four most favorable adsorption sites, ... read more here.

Keywords: phenol 111; coverage; coverage dependent; dependent adsorption ... See more keywords

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111).

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1 Published in 2022 at "Physical review letters"

DOI: 10.1103/physrevlett.130.078001

Abstract: Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges to theoretical modeling. Pretty much all existing density functionals fail… read more here.

Keywords: adsorption; machine; coverage; adsorption 111 ... See more keywords

Coverage-dependent magnetic and electronic properties of graphene with Co adatoms

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0 Published in 2021 at "International Journal of Modern Physics C"

DOI: 10.1142/s0129183121501655

Abstract: Decorating two-dimensional (2D) materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the coverage-dependent magnetic and… read more here.

Keywords: see text; coverage dependent; text formula; formula see ... See more keywords