Complete Mapping of Thermodynamic Stability of Ternary Oxide SrTiO3 (001) Surface at Finite Temperatures
Sign Up to like & getrecommendations! Published in 2024 at "Advanced Science"
DOI: 10.1002/advs.202405450
Abstract: The oxide surface structure plays a vital role in controlling and utilizing the emergent phenomena occurring at the interface of nanoarchitecture. A complete understanding of ternary oxide surfaces remains challenging due to complex surface reconstructions… read more here.
Keywords: stability ternary; complete mapping; 001 surface; ternary oxide ... See more keywords
Theoretical Study on the Thermodynamics of Si(001) Surface.
Sign Up to like & getrecommendations! Published in 2025 at "Small"
DOI: 10.1002/smll.202505284
Abstract: As one of the most widely used substrates in the integrated circuit industry, the surface structure of Si(001) is critical for the semiconductor manufacturing process. Due to the dimerization-related surface reconstruction and possible hydrogen saturation,… read more here.
Keywords: thermodynamics; thermodynamics 001; 001 surface; theoretical study ... See more keywords
Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Science"
DOI: 10.1007/s10853-017-1880-1
Abstract: AbstractStructures of some bisphosphonates (clodronate, etidronate, pamidronate, alendronate, risedronate, zoledronate) were relaxed and analyzed by DFT method. By comparing their adsorption energies onto hydroxyapatite (001) surface with and without solvation effect and analyzing HOMOs (highest… read more here.
Keywords: adsorption; bisphosphonates hydroxyapatite; hydroxyapatite 001; 001 surface ... See more keywords
Half-metallic, Magnetic, and Optical Properties for the (001) Surface of Binary Heusler Alloy MgCl3
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-019-06946-9
Abstract: The half-metallic (HM), magnetic, and optical properties for the (001) surface of binary Heusler alloy MgCl3 were investigated by the first-principles method. The Mg*Mg*-term and Mg*Mg-term had the lower surface energies among the ClCl-term, Mg*Mg*-term,… read more here.
Keywords: half metallic; magnetic optical; 001 surface; term ... See more keywords
Real-time decay of fluorinated fullerene molecules on Cu(001) surface controlled by initial coverage
Sign Up to like & getrecommendations! Published in 2018 at "Nano Research"
DOI: 10.1007/s12274-017-1823-9
Abstract: In this study, the evolution of C60F18 molecules on a Cu(001) surface was studied by means of scanning tunneling microscopy and density functional theory calculations. The results showed that fluorinated fullerenes (tortoise-shaped polar C60F18) decay… read more here.
Keywords: decay; 001 surface; surface; time ... See more keywords
Higher order reconstructions of the Ge(001) surface induced by a Ba layer
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.11.058
Abstract: Structural properties of Ba-induced reconstructions on a Ge(001) surface, based on atomic-resolution ultra high-vacuum scanning tunneling microscopy measurements, are discussed. It is shown that while the Ba - Ge layer, which fully covers the surface,… read more here.
Keywords: 001 surface; surface; higher order; order reconstructions ... See more keywords
Structural and electronic properties of low-index stoichiometric BiOI surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2017.02.017
Abstract: Abstract As promising photocatalyst driven by visible-light, BiOI has attracted more and more attention in the past years. However, the surface structure and properties of BiOI that is the most important place for the photocatalytic… read more here.
Keywords: bioi; 001 surface; bioi surfaces; surface ... See more keywords
The interaction of several fluorinated ionic liquids on the LiF(001) surface
Sign Up to like & getrecommendations! Published in 2021 at "Surfaces and Interfaces"
DOI: 10.1016/j.surfin.2020.100836
Abstract: ABSTRACT LiF is a well-known constituent of the solid electrolyte interphase (SEI) layer in lithium metal batteries, which spontaneously forms in the presence of electrolytes and additives. The subsequent interaction of the electrolyte with this… read more here.
Keywords: 001 surface; interaction several; surface; lif 001 ... See more keywords
Temperature stabilizes rough Au/Ge(001) surface reconstructions
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2017.10.005
Abstract: Abstract The temperature-dependent energetics of self-assembled Au nanowires on Ge(001) surfaces is studied with the help of density-functional theory (DFT) calculations: By calculating the surface phonon modes within harmonic approximation the surface vibrational free energy… read more here.
Keywords: stabilizes rough; temperature stabilizes; temperature; 001 surface ... See more keywords
Adsorption of CO on the Ca3Ru2O7(001) surface
Sign Up to like & getrecommendations! Published in 2019 at "Surface Science"
DOI: 10.1016/j.susc.2018.10.004
Abstract: Abstract The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,… read more here.
Keywords: 001 surface; microscopy; surface; adsorption ca3ru2o7 ... See more keywords
Scattering of conduction electrons on the W(001) surface covered with the ordered deuterium monolayer
Sign Up to like & getrecommendations! Published in 2019 at "Surface Science"
DOI: 10.1016/j.susc.2019.03.003
Abstract: Abstract Specularity of the scattering of conduction electrons at the W(001) surface covered with an ordered deuterium (D) monolayer is shown to be higher than that for the clean W ( 001 ) − (… read more here.
Keywords: conduction electrons; monolayer; surface; 001 surface ... See more keywords