Surface Science Reports最新文献

{"title":"Advancements in secondary and backscattered electron energy spectra and yields analysis: From theory to applications","authors":"Simone Taioli,&nbsp;Maurizio Dapor","doi":"10.1016/j.surfrep.2024.100646","DOIUrl":"10.1016/j.surfrep.2024.100646","url":null,"abstract":"<div><div>Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial resolution, shorter acquisition times, more efficient monochromators and electron analysers, improved contrast imaging and advancements in sample preparation techniques. These advances have driven the need for more accurate theoretical descriptions and predictions of material properties. Computer simulations based on first principles and Monte Carlo methods have emerged as a rapidly growing field for modelling the interaction of charged particles, such as electron, proton and ion beams, with various systems, such as slabs, nanostructures and crystals. This report delves into the theoretical and computational approaches to modelling the physico-chemical mechanisms that occur when charged beams interact with a medium. These mechanisms encompass single and collective electronic excitation, ionisation of the target atoms and the generation of a secondary electron cascade that deposits energy into the irradiated material. We show that the combined application of ab initio methods, which are able to model the dynamics of interacting many-fermion systems, and Monte Carlo methods, which capture statistical fluctuations in energy loss mechanisms by random sampling, proves to be an optimal strategy for the accurate description of charge transport in solids. This joint quantitative approach enables the theoretical interpretation of excitation, loss and secondary electron spectra, the analysis of the chemical composition and dielectric properties of solids and contributes to our understanding of irradiation-induced damage in materials, including those of biological significance.</div></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"80 1","pages":"Article 100646"},"PeriodicalIF":8.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation","authors":"Xia Li,&nbsp;Günther Rupprechter","doi":"10.1016/j.surfrep.2024.100645","DOIUrl":"10.1016/j.surfrep.2024.100645","url":null,"abstract":"<div><div>Infrared (IR)-visible (Vis) sum frequency generation (SFG) is a second-order nonlinear optical process which is forbidden in centrosymmetric bulk media or isotropic phases, but allowed at (open) surfaces or (buried) interfaces where the inversion symmetry is broken. SFG spectroscopy is thus inherently surface- or interface-specific, providing information about the structure, orientation, surface number density, chirality, and dynamics of molecules, provided the system of interest is accessible by light. This review illustrates basic SFG concepts, theory, operation modes (e.g., frequency-domain, broadband, homodyne/heterodyne, time-resolved), and recent extensions and developments of SFG (e.g., doubly resonant, plasmon-enhanced, chiral, microscopy). To illustrate the wide range of SFG applications, selected case studies discuss the characterization of molecular structure and bond orientation at solid-gas, solid-liquid, liquid-air, liquid-liquid, and solid-solid interfaces.</div></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"79 4","pages":"Article 100645"},"PeriodicalIF":8.2,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143167811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hexagonal boron nitride on metal surfaces as a support and template","authors":"","doi":"10.1016/j.surfrep.2024.100637","DOIUrl":"10.1016/j.surfrep.2024.100637","url":null,"abstract":"<div><p>The synthesis and characterization of two dimensional materials are in the focus of nanomaterial and surface science, heterogeneous catalytic and nanoelectronic research laying the basis for various technological applications. Hexagonal boron nitride (h-BN) is an important member of 3D and reduced dimensional materials. Atomically clean sp²-hybridized 2D nano-layers can be grown on various metal supports by different chemical and physical vapor deposition techniques. In case of a significant lattice mismatch and a strong interaction at the h-BN/metal interface, a periodically undulating monolayer - a so-called “moirè structure” - is formed. In the present review, we address some important characteristics of h-BN prepared on several metal surfaces, and we focus on its application as a template for individual atoms, metal clusters and molecules. Moreover, several experimental findings are collected about the features and applications of monolayer h-BN nanosheets as supporting materials. We highlight the results of recent surface science studies, which emphasize the unique role of h-BN including nanomeshes in characteristic adsorption properties, stability and catalytic activity. The characterization of few layer and defective h-BN involving their catalytic applications are also the subject of the present review. We present a comprehensive overview on the electronic and vibrational states of nanoparticles (covered by adsorbates, as well) monitored by surface spectroscopy tools, e.g. XPS, ARPES, UPS, LEIS, AES, STS and HREELS. We also elaborate on the structural and morphological information of h-BN nanoobjects obtained by scanning probe microscopy (SPM). It is also highlighted that density functional theory (DFT) is considered as a very important complementary technique contributing to the better understanding of experimental results. Beside updated recollection of key findings, we outline the present and future research directions of 2D materials and their heterostructures including h-BN-based systems.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"79 3","pages":"Article 100637"},"PeriodicalIF":8.2,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0167572924000165/pdfft?md5=f6a1e280c0f20928280077b2553c9f20&pid=1-s2.0-S0167572924000165-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141409783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"X-ray photoelectron spectroscopy of epitaxial films and heterostructures","authors":"Scott A. Chambers","doi":"10.1016/j.surfrep.2024.100638","DOIUrl":"10.1016/j.surfrep.2024.100638","url":null,"abstract":"<div><p>X-ray photoelectron spectroscopy is a powerful experimental technique that yields invaluable information on a range of phenomena that occur in solids, liquids, and gasses. The binding energy and shape of a photoemission peak is sensitive not only to the atomic number, valence and orbital from which the electron is ejected, but also to complex many-body effects that accompany photoemission. Provided the influences of these different drivers of spectral line shapes can be disentangled, a great deal can be learned about the electronic structure of materials of interest. In addition to these largely local effects, the long-range electrostatic environment and resulting electric potential at the emitting atom also have a direct effect on the measured binding energies. This fact opens the door to extracting information about the dependence of the valence and conduction band minima on depth below the surface, which in turn allows both vertical and lateral electrical transport data to be better understood. One purpose of this Report is to summarize how the different physical forces described above impact the spectral properties of complex oxide epitaxial films. This class of materials typically incorporates transition metal cations in different valences and such ions exhibit the most complex core-level spectra of any on the periodic chart. A second purpose is to show how a comprehensive understanding of local physical effects in x-ray photoemission allows one to model spectra and extract from core-level line shapes and binding energies detailed information on built-in potentials and band edge discontinuities in heterostructures involving complex oxides.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"79 3","pages":"Article 100638"},"PeriodicalIF":8.2,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141688924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atomic wires on substrates: Physics between one and two dimensions","authors":"H. Pfnür ,&nbsp;C. Tegenkamp ,&nbsp;S. Sanna ,&nbsp;E. Jeckelmann ,&nbsp;M. Horn-von Hoegen ,&nbsp;U. Bovensiepen ,&nbsp;N. Esser ,&nbsp;W.G. Schmidt ,&nbsp;M. Dähne ,&nbsp;S. Wippermann ,&nbsp;F. Bechstedt ,&nbsp;M. Bode ,&nbsp;R. Claessen ,&nbsp;R. Ernstorfer ,&nbsp;C. Hogan ,&nbsp;M. Ligges ,&nbsp;A. Pucci ,&nbsp;J. Schäfer ,&nbsp;E. Speiser ,&nbsp;M. Wolf ,&nbsp;J. Wollschläger","doi":"10.1016/j.surfrep.2024.100629","DOIUrl":"10.1016/j.surfrep.2024.100629","url":null,"abstract":"<div><p>Wires having a width of one or two atoms are the smallest possible physical objects that may exhibit one-dimensional properties. In order to be experimentally accessible at finite temperatures, such wires must stabilized by interactions in two and even three dimensions. These interactions modify and partly destroy their one-dimensional properties, but introduce new phenomena of coupling and correlation that entangle both charge and spin. We explore this fascinating field by first giving an overview of the present status of theoretical knowledge on 1D physics, including coupling between chains and to the substrate, before we set out for experimental results on ordered arrays of atomic wires on both flat and vicinal Si(111) surfaces comprising Si(111)-In, Si(hhk)-Au, Si(557)-Pb, Si(557)-Ag, on Ge(001)-Au and of rare earth silicide wires. While for these systems structural, spectroscopic and (magneto-)conductive properties are in the focus, including temperature- and concentration-induced phase transitions, explicit dynamics on the femto- and picosecond time scales were explored for the modified Peierls transition in indium chains on Si(111). All these systems are characterized by strong correlations, including spin, that are extended over whole terraces and partly beyond, so that small geometric changes lead to large modifications of their electronic properties. Thus this coupling in one (1D), two (2D) (and even three) dimensions results in a wealth of phase transitions and transient quasi-1D conductance. As extremes, modified quasi-1D properties survive, as in the Si(111)-In system, whereas strong Fermi nesting results in entanglement of spin and charge between terraces for Si(557)-Pb, so that spin orbit density waves across the steps are formed.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"79 2","pages":"Article 100629"},"PeriodicalIF":9.8,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0167572924000086/pdfft?md5=3f93565d3c35692737d64c9df36caa55&pid=1-s2.0-S0167572924000086-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141050183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A surface science view onto cuprous oxide: Growth, termination, electronic structure and optical response","authors":"Niklas Nilius ,&nbsp;Jacek Goniakowski ,&nbsp;Claudine Noguera","doi":"10.1016/j.surfrep.2024.100622","DOIUrl":"https://doi.org/10.1016/j.surfrep.2024.100622","url":null,"abstract":"&lt;div&gt;&lt;p&gt;The oxides of copper have attracted the attention of scientists already for more than hundred years. This fascination is fueled by many outstanding properties of the material, for example, a semiconducting behavior that led to the first diode fabricated in electronics, a pronounced excitonic response that stimulated an intense search for Bose-Einstein condensation, and a pivotal role in unconventional superconductivity. Despite this central position in past and present research activities, many aspects of copper oxides are not sufficiently understood to date. This applies in particular to their surface characteristics, where even fundamental questions, such as the energetically favored termination of low-index Cu&lt;sub&gt;2&lt;/sub&gt;O and CuO planes, are still subject of debates. This review aims at addressing these deficiencies by compiling state-of-the-art knowledge of the surface science of copper oxides, and especially of cuprous oxide.&lt;/p&gt;&lt;p&gt;A first focus of the article lies in the oxidation characteristic of copper as a means to prepare well-defined oxide surfaces. It demonstrates that low-pressure oxidation only results in the formation of ultrathin precursor oxides, with properties deviating substantially from those of the bulk material. Consequently, reliable pathways to produce high-quality and bulk-compatible surfaces, either of Cu&lt;sub&gt;2&lt;/sub&gt;O thin films or bulk crystals, are presented. The following chapter provides a comprehensive introduction into the atomic structure of the most relevant Cu&lt;sub&gt;2&lt;/sub&gt;O surfaces, i.e., the (111), (100) and (110) planes. It gives an overview of important diffraction and microscopy experiments on the most accessible Cu&lt;sub&gt;2&lt;/sub&gt;O terminations, and complements this with state-of-the-art theoretical studies to develop corresponding atomistic models. The chapter closes by presenting the atomic configurations of the most relevant Cu&lt;sub&gt;2&lt;/sub&gt;O surfaces at given thermodynamic conditions.&lt;/p&gt;&lt;p&gt;Chapter four develops a surface-science view onto the unique optical response of cuprous oxide. After introducing the well-known bulk behavior, it highlights how optical properties can be probed on surfaces with high spectral and spatial resolution. The chapter discusses how optical near-field techniques are employed to analyze oxide excitons and their trapping at lattice defects in real-space experiments. The last chapter summarizes efforts to alter intrinsic Cu&lt;sub&gt;2&lt;/sub&gt;O properties, e.g., the p-type conductivity, the width of the band gap and the exciton trapping and recombination behavior, via doping. It illuminates this topic from an experimental and theoretical viewpoint and highlights several unsolved questions related to the topic.&lt;/p&gt;&lt;p&gt;Despite considerable efforts, this review can only present the current state of knowledge on Cu&lt;sub&gt;2&lt;/sub&gt;O surfaces, a subject that continuously advances due to new scientific findings and innovations. We nonetheless hope that it provides a comprehensive and topical ","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"79 1","pages":"Article 100622"},"PeriodicalIF":9.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140328497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vibrational spectroscopy of geochemical interfaces","authors":"Stefan M. Piontek ,&nbsp;Eric Borguet","doi":"10.1016/j.surfrep.2023.100606","DOIUrl":"10.1016/j.surfrep.2023.100606","url":null,"abstract":"<div><div><span>Mineral/aqueous interfaces are ubiquitous in geochemistry and are employed for applications spanning catalysis to CO</span>₂<span> sequestration. Small changes in interface morphology have been shown to induce large changes in ion mobility<span>, surface charge, and solvent orientation, which affect the function of these geochemical interfaces. While our ability to probe buried interfaces has been advanced by surface specific and sensitive vibrational spectroscopies, the overlapping response of surface groups and water has made complete structural interpretations of these systems difficult. We believe that by highlighting recent experimental and computational works further progress can be made.</span></span></div><div>This review follows the evolution and current understanding of solvent and surface structure near SiO₂, Al₂O_3, CaF₂, and TiO₂<span><span>/aqueous interfaces generated by modern spectroscopic and computational techniques. By comparing information gathered from a range of vibrational spectroscopies and simulations progress can be made in the following fields including and not limited to; geochemistry, industrial/petroleum chemistry, </span>interface science<span>, vibrational spectroscopy, computational chemistry, and materials science.</span></span></div></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"78 4","pages":"Article 100606"},"PeriodicalIF":8.2,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44025777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies","authors":"Sarah M. Stratton,&nbsp;Shengjie Zhang,&nbsp;Matthew M. Montemore","doi":"10.1016/j.surfrep.2023.100597","DOIUrl":"https://doi.org/10.1016/j.surfrep.2023.100597","url":null,"abstract":"<div><p>Volcano plots and scaling relations are commonly used to design catalysts and understand catalytic behavior. These plots are a useful tool due to their robust and simple analysis of catalysis; however, catalysts that follow the volcano plot paradigm have an inherent limit to their performance. Scaling and Brønsted-Evans-Polanyi (BEP) relations, which are linear correlations in reaction energetics, force tradeoffs when optimizing catalysts, which leads to this limit on performance. Therefore, materials and design strategies that are not limited by volcano plots and scaling relations are of high interest, and this is the focus of this Report. We first give an overview of volcano plots and scaling relations. Deviations from scaling relations and the volcano plot and their causes are discussed in more detail. Finally, design strategies that do not rely on the volcano plot paradigm are reviewed.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"78 3","pages":"Article 100597"},"PeriodicalIF":9.8,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3403367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Consequences of the Dzyaloshinskii-Moriya interaction","authors":"Robert E. Camley ,&nbsp;Karen L. Livesey","doi":"10.1016/j.surfrep.2023.100605","DOIUrl":"https://doi.org/10.1016/j.surfrep.2023.100605","url":null,"abstract":"<div><p>Recently there has been an explosion of research related to the Dzyaloshinskii-Moriya interaction (DMI) in magnetic and multiferroic materials. This article reviews the key themes in this research and provides insight into the consequences of the DMI through simple theoretical models. The topics covered include new magnetic structures such as skyrmions and changes in domain wall structures along with their motion under a variety of driving fields. In addition, the influence of DMI on linear and nonlinear spin wave behavior is discussed. Multiferroic materials and new two-dimensional materials with DMI are briefly discussed. Finally, we also present an overview of different DMI materials and their characteristic parameters and potential applications.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"78 3","pages":"Article 100605"},"PeriodicalIF":9.8,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"2308914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular switching on surfaces","authors":"Jorn D. Steen,&nbsp;Daniël R. Duijnstee,&nbsp;Wesley R. Browne","doi":"10.1016/j.surfrep.2023.100596","DOIUrl":"https://doi.org/10.1016/j.surfrep.2023.100596","url":null,"abstract":"<div><p>Molecular switching has established itself as a key functionality of building blocks developed for addressable materials and surfaces over the last two decades. Many challenges in their use and characterisation have been presented by the wide variation in interfaces studied, these ranging from truly single-molecule devices to two-dimensional self-assembled monolayers and thin films that bridge the gap between surface and macroscopically bulk materials (polymers, MOFs, COFs), and further still to other interfaces (solid–liquid, liquid–air, etc.). The low number density of molecules on monolayer-coated interfaces as well as in thin films, for example, presents substantial challenges in the characterisation of the composition of modified interfaces. The switching of molecular structure with external stimuli such as light and electrode potential adds a further layer of complexity in the characterisation of function. Such characterisation “in action” is necessary to correlate macroscopic phenomena with changes in molecular structure. In this review, key classes of molecular switches that have been applied frequently to interfaces will be discussed in the context of the techniques and approaches used for their <em>operando</em> characterisation. In particular, we will address issues surrounding the non-innocence of otherwise information-rich techniques and show how model – non-switching – compounds are often helpful in confirming and understanding the limitations and quirks of specific techniques.</p></div>","PeriodicalId":434,"journal":{"name":"Surface Science Reports","volume":"78 2","pages":"Article 100596"},"PeriodicalIF":9.8,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"3398754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}