Article
Chemistry, Physical
Chengxi Yang, Jiaxi Zhu, Xiangrong Wu, Han Zhang, Feng Lin, Zheyu Fang
Summary: The study found that the Ag atoms on the surface terraces are weaker in chemical reactivity compared to those on the step edges, leading to different molecule-substrate interactions and resulting in different self-assembly structures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Minhui Lee, Emiko Kazuma, Chi Zhang, Michael Trenary, Jun Takeya, Jaehoon Jung, Yousoo Kim
Summary: The dissociation of O-2 molecules chemisorbed on silver surfaces has been studied at the single-molecule level on Ag(110) using a scanning tunneling microscope (STM). The dissociation reaction was predominantly triggered by inelastically tunneled holes from the STM tip, influenced by the significantly distributed density of states below the Fermi level of the substrate. Action spectroscopy with the STM and density functional theory calculations revealed that direct ladder-climbing excitation of high-order overtones of the O-O stretching mode, enhanced by molecule-surface interactions, is the cause of the O-2 dissociation reaction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Dongxiang Wu, Yaguang Zhu, Weitao Shan, Jianyu Wang, Qianqian Liu, Guangwen Zhou
Summary: This study reports the formation of a metastable Cu-O/OH superstructure during the reaction of hydrogen with oxygen-covered Cu(110) and elucidates the reaction pathways leading to its formation. These findings reveal the complex surface dynamics resulting from parallel reaction pathways and suggest the possibility of directing the reaction dynamics by manipulating transient surface structure and composition.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Engineering, Environmental
Konstantin Fedin, Yury Kolesnikov, Luckymore Ngomayezwe
Summary: The study aims to assess the possibilities of using the passive standing wave method to determine the thickness of the ice layer. The results show that by accumulating the amplitude spectra of noise records on the surface of the ice layer, the frequencies of compression standing waves formed in the layer can be determined, allowing estimation of the ice layer thickness and the type of underlying medium.
COLD REGIONS SCIENCE AND TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Yupeng Liu, Lie Li, Wenjun Hou, Qu Zhou, Wen Zeng
Summary: This paper investigates the adsorption of seven toxic gases on the intrinsic and modified In2O3 (110) surface using Density functional theory (DFT). The results show that the Ag-doped In2O3 (110) surface exhibits enhanced adsorption of NO2 while suppressing its response to HCHO and H2S gases, making it a promising candidate for a highly selective sensor for NO2.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Chemistry, Physical
Camilla F. S. Codeco, Alexander Yu Klyushin, Emilia A. Carbonio, Axel Knop-Gericke, Robert Schloegl, Travis Jones, Tulio C. R. Rocha
Summary: Adsorbed hydroxyl is a key intermediate in many catalytic reactions and electrochemical processes, particularly on noble metal surfaces. In this study, a fully hydroxylated surface phase in equilibrium with water and oxygen in the gas phase under near ambient conditions was prepared from a well-defined oxygen covered Ag(110) surface with O-p(2 x 1) reconstruction. In situ soft X-ray spectroscopy and density functional theory showed distinct modifications in the electronic structure of the adsorbate layer upon hydroxylation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Niklas Humberg, Qinmin Guo, Thomas Bredow, Moritz Sokolowski
Summary: This study investigates the formation of self-assembled aggregates and domains of quinacridone on epitaxial KCl layers on the Ag(100) surface. The results show that when KCl layers do not cover the complete Ag surface, the QA molecules diffuse off the KCl islands and adsorb on the bare Ag surface instead. On the other hand, when the KCl layers completely cover the Ag surface, the growth of QA depends on the thickness of the KCl layer. Ordered linear chains and compact islands of these chains can be formed on thin KCl layers, while only the nucleation of three-dimensional QA clusters occurs on thicker KCl films.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Kazuhisa Isegawa, Kohei Ueda, Kenta Amemiya, Kazuhiko Mase, Hiroshi Kondoh
Summary: The formation of intermediate species on Ag(110) surfaces under the presence of ethylene and oxygen in the sub-Torr pressure range was studied using near-ambient-pressure XPS and NEXAFS measurements. Carbonates were observed mainly under ethylene-rich conditions, adsorbed almost parallel to the Ag(110) surface. These carbonates coexist with surface oxides, with different composition ratios depending on the ethylene/oxygen pressure ratio and surface temperature.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
C. C. Boungou, G. M. Moussounda Mba, G. B. Bouka-Pivoteau, B. R. Malonda-Boungou, A. T. Raji, P. S. Moussounda
Summary: Adsorption of H and Li, as well as coadsorption of H and Li, on perfect and defective Ag(110) and Ag(111) surfaces were studied using DFT+PBE and DFT+PBE+d3 calculations. The preferred adsorption sites and diffusion barriers of hydrogen and lithium were investigated. The calculations showed favorable adsorption and coadsorption on the surfaces. Density of states calculations revealed energy level shifts and changes in the density of states peaks. The coadsorption of Li and H induced a change in work function and surface dipole moment.
Article
Materials Science, Multidisciplinary
Qingqing Zeng, Zhixiao Liu, Wenfeng Liang, Mingyang Ma, Huiqiu Deng
Summary: In this study, the adsorption and diffusion behaviors of sodium atoms on the molybdenum surface were theoretically investigated using first-principles approach. Results showed that the presence of alloy rhenium atoms enhanced attractive interactions between sodium/oxygen and the molybdenum substrate, while sodium or oxygen atoms on the surface slowed down sodium diffusion by increasing the diffusion barrier.Additionally, the formation energy of surface vacancies was calculated, with sodium/oxygen co-adsorption leading to a low vacancy formation energy, indicating the potential corrosion mechanism in a liquid sodium environment with oxygen impurities. It was found that rhenium substitution atoms could protect the molybdenum surface by increasing the vacancy formation energy.
Article
Chemistry, Physical
Thong Le Minh Pham, Thanh Khoa Phung, Ho Viet Thang
Summary: Understanding the interaction between five-membered aromatic heterocycles and Fe(1 1 0) surface is crucial for designing novel inhibitors against iron and steel corrosion. In this study, the adsorption properties and bonding mechanisms of pyrrole, furan, and thiophene on Fe(1 1 0) surface were investigated using density functional theory (DFT) calculations. The results showed that the adsorbates lie flat at the hollow site and form covalent bonds with surface Fe atoms. Large adsorption energies and charge transfers from Fe(1 1 0) to the adsorbates indicate chemisorptions.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Saehwa Chong, Brian J. Riley, Wenbin Kuang, Matthew J. Olszta
Summary: Various radionuclides, such as iodine-129 and iodine-131, are of particular concern for the environment and human health due to their mobile nature and potential to cause thyroid cancer. Silver-loaded heat-treated aluminosilicate xerogels have shown promise as sorbents for capturing I-2(g) with good loading capacity and mechanical stability.
Article
Chemistry, Physical
Xiyuan Sun, Jian Wang, Pengfei Yin, Yi Zhang, Kaiming Wang, Gang Jiang
Summary: The adsorption and dissociation behaviors of H2O on Co5M clusters were investigated, and it was found that doping heteroatoms can enhance the adsorption strength and decrease the dissociation barriers, thus optimizing the catalytic activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. Gassoumi, F. E. Ben Mohamed, M. E. Castro, F. J. Melendez, A. Karayel, L. Nouar, F. Madi, H. Ghalla, S. Ozkinali, V. Kovalenko, R. Ben Chaabane, H. Ben Ouada
Summary: This study discusses the best adsorption zones of metal cations Ag2+, Cu2+ and Hg2+ on different host molecules, investigating their stability mechanisms and interactions using various experimental methods and theoretical calculations for validation.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Larissa Egger, Michael Hollerer, Christian S. Kern, Hannes Herrmann, Philipp Hurdax, Anja Haags, Xiaosheng Yang, Alexander Gottwald, Mathias Richter, Serguei Soubatch, F. Stefan Tautz, Georg Koller, Peter Puschnig, Michael G. Ramsey, Martin Sterrer
Summary: This study investigates the self-metalation of porphyrin molecules on ultrathin MgO(001) films, revealing that charge transfer promotes the self-metalation process. By tuning the work function of the substrate, the charge and metalation state of porphyrin molecules on the surface can be controlled.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Barbara Kirchner, Jan Blasius, Lars Esser, Werner Reckien
Summary: This study investigates two possible ways to perform spectroscopy calculations in complex situations for vibrational spectra prediction. The results show that the cluster-weighted approach is inferior to simulations in terms of computational cost but still reaches very good results.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Marie S. Saettele, Andreas Windischbacher, Larissa Egger, Anja Haags, Philipp Hurdax, Hans Kirschner, Alexander Gottwald, Mathias Richter, Francois C. Bocquet, Serguei Soubatch, F. Stefan Tautz, Holger F. Bettinger, Heiko Peisert, Thomas Chasse, Michael G. Ramsey, Peter Puschnig, Georg Koller
Summary: The study successfully prepared a highly oriented monolayer of heptacene on Ag(110) surface and characterized its electronic and structural properties in detail through angle-resolved photoemission spectroscopy and DFT calculations. By comparing experimental momentum maps, differences between heptacene and pentacene in terms of molecular orientation and energy-level alignment on metal surfaces were elucidated.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Multidisciplinary Sciences
R. Wallauer, M. Raths, K. Stallberg, L. Muenster, D. Brandstetter, X. Yang, J. Guedde, P. Puschnig, S. Soubatch, C. Kumpf, F. C. Bocquet, F. S. Tautz, U. Hoefer
Summary: This study combined high laser harmonics and a momentum microscope to establish tomographic, femtosecond pump-probe experiment of unoccupied molecular orbitals, providing the possibility of observing ultrafast electron motion in time and space in the future.
Article
Chemistry, Physical
Martin Zonda, Oleksandr Stetsovych, Richard Korytar, Markus Ternes, Ruslan Temirov, Andrea Raccanelli, F. Stefan Tautz, Pavel Jelinek, Tomas Novotny, Martin Svec
Summary: This study demonstrates a method to resolve the challenge of determining the molecular Kondo temperature by using additional control parameters. The results show that analyzing conductance in different external magnetic fields can help solve the ambiguity in estimating T-K.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Instruments & Instrumentation
Taner Esat, Peter Borgens, Xiaosheng Yang, Peter Coenen, Vasily Cherepanov, Andrea Raccanelli, F. Stefan Tautz, Ruslan Temirov
Summary: The ultra-high vacuum scanning tunneling microscope (STM) utilizes adiabatic demagnetization for temperature control to achieve accurate operation at extremely low temperatures, offering long experiment times with high magnetic field capabilities. The setup also features a vibrationally isolated laboratory and a custom-built cryopump for mechanical stability during STM measurements on an Al(100) surface.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2021)
Article
Multidisciplinary Sciences
Shima Taherivardanjani, Roman Elfgen, Werner Reckien, Estela Suarez, Eva Perlt, Barbara Kirchner
Summary: The study presents the scaling behavior of ab initio molecular dynamics simulations for different sized bulk systems of liquid methanol and analyzes the performance characteristics on either a local compute cluster or a supercomputer. Additionally, the influence of different parameters on the quality of infrared and Raman spectra is investigated using various simulation frameworks. The results guide future experimental and theoretical researchers to gain a profound understanding of vibrational spectra, which enhances the elucidation of molecular structure.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Multidisciplinary Sciences
Xiaosheng Yang, Matteo Jugovac, Giovanni Zamborlini, Vitaliy Feyer, Georg Koller, Peter Puschnig, Serguei Soubatch, Michael G. Ramsey, F. Stefan Tautz
Summary: When a molecule chemically interacts with a metal, its orbitals hybridise with metal states to form new eigenstates. In addition to spatial and energy overlap, the authors show that hybridizing states must also fulfill a momentum-matching condition.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Alexa Adamkiewicz, Miriam Raths, Monja Stettner, Marcel Theilen, Lasse Munster, Sabine Wenzel, Mark Hutter, Serguei Soubatch, Christian Kumpf, Francois C. Bocquet, Robert Wallauer, F. Stefan Tautz, Ulrich Hofer
Summary: Time-resolved photoemission orbital tomography provides a unique way to study molecular electron dynamics. By measuring the pump-induced changes in angle-resolved photoemission intensities, the unoccupied molecular states in momentum space can be characterized, and the incoherent temporal evolution of their population can be deduced. The method also allows for analysis of different excitation pathways and can distinguish between incoherent and coherent contributions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
You-Ron Lin, Susanne Wolff, Philip Schaedlich, Mark Hutter, Serguei Soubatch, Tien-Lin Lee, F. Stefan Tautz, Thomas Seyller, Christian Kumpf, Francois C. Bocquet
Summary: The structure of quasifreestanding monolayer graphene obtained by intercalation of antimony under the reconstructed graphitized SiC surface has been investigated using x-ray and electron microscopy techniques. The results show that the antimony intercalation decouples the graphene layer from the substrate effectively, and the distance between them is similar to the van der Waals bonding distance between carbon and antimony. The antimony intercalation layer is monoatomic, flat, and located close to the substrate, consistent with it being on top of the uppermost silicon atoms of the SiC bulk.
Article
Quantum Science & Technology
Arthur Leis, Michael Schleenvoigt, Vasily Cherepanov, Felix Luepke, Peter Schueffelgen, Gregor Mussler, Detlev Gruetzmacher, Bert Voigtlaender, F. Stefan Tautz
Summary: This study investigated the transport properties of (Bi0.16Sb0.84)2Te3 films across a quantum phase transition, revealing an exponential drop in conductivity below the critical thickness, indicating the presence of spin-conserving backscattering.
ADVANCED QUANTUM TECHNOLOGIES
(2021)
Article
Materials Science, Multidisciplinary
You-Ron Lin, Mahasweta Bagchi, Serguei Soubatch, Tien-Lin Lee, Jens Brede, Francois C. Bocquet, Christian Kumpf, Yoichi Ando, F. Stefan Tautz
Summary: The discovery of topological superconductivity in doped Bi2Se3 has made this class of materials highly important in condensed matter physics. Using scanning tunneling microscopy and NIXSW technique, researchers found that Sr atoms in SrxBi2Se3 are located close to the outer Se planes within the quintuple layers, rather than inside the van der Waals gap between the Bi2Se3 quintuple layers.
