Depth-dependent dynamics of liquid metal surfaces with first principles simulations
Sign Up to like & getrecommendations! Published in 2020 at "Acta Materialia"
DOI: 10.1016/j.actamat.2020.07.071
Abstract: Abstract Liquid metal surfaces have gained increased interest over the last decade due to new applications in synthesis of 2D materials, catalysis, or fusion reactors. Static properties such as the reflectivity and density profile have… read more here.
Keywords: liquid metal; dependent dynamics; dynamic properties; depth dependent ... See more keywords
Oxygen accumulation on metal surfaces investigated by XPS, AES and LEIS, an issue for sputter depth profiling under UHV conditions
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.03.163
Abstract: Abstract Depth profiling using surface sensitive analysis methods in combination with sputter ion etching is a common procedure for thorough material investigations, where clean surfaces free of any contamination are essential. Hence, surface analytic studies… read more here.
Keywords: depth profiling; uhv conditions; metal surfaces; spectroscopy ... See more keywords
Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138943
Abstract: Abstract By means of the van der Waals density functional and quasi-harmonic approximation, we predict that the adsorption potential energies of CD4 on various fcc metal (1 1 1) surfaces are shallower than those of CH4, whereas… read more here.
Keywords: metal surfaces; effect methane; isotope effect; fcc metal ... See more keywords
Evaluation of diazonium gold(III) salts in forensic chemistry: Latent fingerprint development on metal surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Forensic Chemistry"
DOI: 10.1016/j.forc.2019.100144
Abstract: Abstract Evaluation of diazonium salts in forensic chemistry will vastly benefit in the design of novel developers for latent fingerprints on metal surfaces used as crime tools. We used the easily reducible aryldiazonium salt stabilized… read more here.
Keywords: metal surfaces; forensic chemistry; diazonium; chemistry ... See more keywords
Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00740
Abstract: We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock… read more here.
Keywords: configuration interaction; non orthogonal; orthogonal configuration; metal surfaces ... See more keywords
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00824
Abstract: Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative… read more here.
Keywords: dissociative chemisorption; barrier heights; database; metal surfaces ... See more keywords
High-Throughput Preparation of Supramolecular Nanostructures on Metal Surfaces.
Sign Up to like & getrecommendations! Published in 2022 at "ACS nano"
DOI: 10.1021/acsnano.2c06294
Abstract: One of the contemporary challenges in materials science lies in the rapid materials screening and discovery. Experimental sample libraries can be generated by high-throughput parallel synthesis to map the composition space for rapid material discoveries.… read more here.
Keywords: metal surfaces; throughput preparation; high throughput; supramolecular nanostructures ... See more keywords
Accurate and Ultrafast Simulation of Molecular Recognition and Assembly on Metal Surfaces in Four Dimensions.
Sign Up to like & getrecommendations! Published in 2023 at "ACS nano"
DOI: 10.1021/acsnano.2c10953
Abstract: Understanding molecular interactions with metal surfaces in high reliability is critical for the development of catalysts, sensors, and therapeutics. Obtaining accurate experimental data for a wide range of surfaces remains a critical bottleneck and quantum-mechanical… read more here.
Keywords: accurate ultrafast; simulation molecular; metal surfaces; ultrafast simulation ... See more keywords
Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments
Sign Up to like & getrecommendations! Published in 2018 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.8b05736
Abstract: Lignin hydrogenolysis has recently been studied extensively as it was shown to result in high monomer yields. Most of these reactions were conducted in liquid solvents, which have shown large impac... read more here.
Keywords: dimers metal; vacuum solvated; surfaces vacuum; adsorption lignin ... See more keywords
Desilylative Coupling Involving C(sp2)-Si Bond Cleavage on Metal Surfaces.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c02762
Abstract: Desilylative coupling involving C-Si bond cleavage has emerged as one of the most important synthetic strategies for carbon-carbon/heteroatom bond formation in solution chemistry. However, in on-surface chemistry, C-Si bond cleavage remains a synthetic challenge. Here,… read more here.
Keywords: bond cleavage; chemistry; desilylative coupling; metal surfaces ... See more keywords
Reversible coordination-induced spin-state switching in complexes on metal surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Nature Nanotechnology"
DOI: 10.1038/s41565-019-0594-8
Abstract: Molecular spin switches are attractive candidates for controlling the spin polarization developing at the interface between molecules and magnetic metal surfaces1,2, which is relevant for molecular spintronics devices3–5. However, so far, intrinsic spin switches such… read more here.
Keywords: functionality; metal; spin; metal surfaces ... See more keywords