Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface
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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
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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
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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
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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
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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
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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
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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
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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
Nitridation of the metallic Mo2C(001) surface from NH3 dissociative adsorption—A DFT study
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DOI: 10.1016/j.susc.2019.121466
Abstract: Abstract Adsorption and sequential decomposition of ammonia on the metallic Mo 2 C(001) surface have been systematically computed using periodic density functional theory under the consideration of van der Waals dispersion correction (PBE-D3). It is… read more here.
Keywords: dissociative adsorption; surface; 001 surface; adsorption ... See more keywords
Diffusion-mediated processes in Pt/Cu(001) surface alloy
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DOI: 10.1016/j.susc.2019.121515
Abstract: Abstract In this paper we present the investigation of the diffusion-mediated processes in a Pt/Cu(001) surface alloy. We use the interatomic semiempirical TB-SMA interatomic potentials and the self-learning kinetic Monte Carlo method to investigate the… read more here.
Keywords: mediated processes; 001 surface; surface alloy; surface ... See more keywords