TY - JOUR A1 - Recknagel, Sebastian A1 - Richter, A. A1 - Richter, Silke T1 - Investigation on the heavy metal content of zinc-carbon and alkaline manganese dry cells N2 - The objective of this work was to test the compliance of commercially available batteries with the German Battery Ordinance, a project of the German government that was initiated by the Federal Environment Agency. Different types of commercially available dry cells were analysed for their cadmium, lead and mercury contents. The dry cells underwent mechanical pre-treatment, separation of the different components and microwave-assisted digestion before determination of the heavy metals. Mercury is sometimes added to prevent the generation of gaseous hydrogen from the electrochemical process. Lead could be present since it is sometimes used as an alloying element of zinc. Cadmium has no technical importance and is an undesirable impurity. None of the batteries contained higher heavy metal mass fractions than the permissible limits. KW - Lead KW - Mercury KW - Cadmium KW - Battery KW - Analysis KW - Dry cell KW - Zinc-carbon KW - Alkaline manganese KW - German Battery Ordinance PY - 2009 DO - https://doi.org/10.1016/j.wasman.2008.06.042 SN - 0956-053X VL - 29 IS - 3 SP - 1213 EP - 1217 PB - Pergamon Press CY - New York, NY AN - OPUS4-18572 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Balzer, M. A1 - Fenker, M. A1 - Kappl, H. A1 - Müller, Thoralf A1 - Heyn, A. A1 - Heiss, A. A1 - Richter, A. T1 - Corrosion protection of steel substrates by magnetron sputtered TiMgN hard coatings: Structure, mechanical properties and growth defect related salt spray test results N2 - Hard and wear resistant coatings deposited by PVD techniques have been characterized for decades for their capabilities to protect steel substrates from corrosion. In the present work the effect of Mg incorporated into TiN coatings is described in terms of the corrosion behavior as well as the mechanical and structural properties. TiN and TiMgN films with Mg contents between 10 and 35 at.% were deposited onto mirror polished 100Cr6 (1.3505) steel samples with 2.5 and 5 μm thickness by using DC magnetron sputtering. The corrosion protection capabilities of the coatings were characterized by neutral salt spray (NSS) test, considering the amounts and sizes of growth defects inherent in each coated sample as determined by a recently developed optical scan method (Large Area High Resolution mapping). The defect data were statistically analyzed for improved interpretation of NSS test results. Chosen growth defects were additionally analyzed by focused ion beam technique. Furthermore the coating composition and morphology, the hardness and the tribological behavior were characterized. Polished steel samples coated with 2.5 μm TiMgN containing about 35 at.% Mg were in the plane free of corrosion after 24 h in a NSS test. TiMgN with 10 or 20 at.% Mg only provided a slightly improved corrosion protection in relation to pure TiN coatings, which was limited to certain types of growth defects. The highest Mg containing coatings exhibited a decreased hardness down to 1200 or 1800 HV depending on type of deposition (HV 1200: Ti- and Mg-target with rotating substrate holder, 1800: Mg-plugged Ti-target with static substrate holder), but also showed a strongly improved wear resistance against Al2O3 related to pure TiN. By analyzing the NSS test results it was found that the corrosion behavior of the coated samples did not only depend strongly on the Mg content, but also on the sample individual defect concentrations. Therefore this subject is extensively discussed. KW - Physical vapour deposition (PVD) KW - Corrosion KW - Growth defects KW - Pinholes KW - Magnesium KW - TiMgN PY - 2018 DO - https://doi.org/10.1016/j.surfcoat.2018.05.037 SN - 0257-8972 VL - 349 IS - 9 SP - 82 EP - 92 PB - Elsevier B.V. AN - OPUS4-45712 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Richter, Janine A1 - Elordui-Zapatarietxe, S. A1 - Emteborg, H. A1 - Fettig, Ina A1 - Cabillic, J. A1 - Alasonati, E. A1 - Gantois, F. A1 - Swart, C. A1 - Gokcen, T. A1 - Tunc, M. A1 - Binici, B. A1 - Rodriguez-Cea, A. A1 - Zuliani, T. A1 - Gonzalez Gago, A. A1 - Pröfrock, D. A1 - Nousiainen, M. A1 - Sawal, G. A1 - Buzoianu, M. A1 - Philipp, Rosemarie T1 - An interlaboratory comparison on whole water samples N2 - The European Water Framework Directive 2000/60/EC requires monitoring of organic priority pollutants in so-called whole water samples, i.e. in aqueous nonfiltered samples that contain natural colloidal and suspended particulate matter. Colloids and suspended particles in the liquid phase constitute a challenge for sample homogeneity and stability. Within the joint research project ENV08 ‘‘Traceable measurements for monitoring critical pollutants under the European Water Framework Directive 2000/60/EC’’, whole water test materials were developed by spiking defined amounts of aqueous slurries of ultrafinely milled contaminated soil or sediment and aqueous solutions of humic acid into a natural mineral water matrix. This paper presents the results of an European-wide interlaboratory comparison (ILC) using this type of test materials. Target analytes were tributyltin, polybrominated diphenyl ethers and polycyclic aromatic hydrocarbons in the ng/L concentration range. Results of the ILC indicate that the produced materials are sufficiently homogeneous and stable to serve as samples for, e.g. proficiency testing or method validation. To our knowledge, this is the first time that ready-to-use water materials with a defined amount of suspended particulate and colloidal matter have been applied as test samples in an interlaboratory exercise. These samples meet the requirements of the European Water Framework Directive. Previous proficiency testing schemes mainly employed filtered water samples fortified with a spike of the target analyte in a water-miscible organic solvent. KW - Water Framework Directive KW - Wasserrahmenrichtlinie KW - Interlaboratory comparison KW - Ringversuch KW - Whole water sample KW - Gesamtwasserprobe PY - 2016 DO - https://doi.org/10.1007/s00769-015-1190-8 SN - 0949-1775 SN - 1432-0517 VL - 21 IS - 2 SP - 121 EP - 129 PB - Springer AN - OPUS4-35730 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Traulsen, C. H.-H. A1 - Kunz, V. A1 - Heinrich, Thomas A1 - Richter, S. A1 - Holzweber, Markus A1 - Schulz, A. A1 - von Krbek, L. K. S. A1 - Scheuschner, U. T. J. A1 - Poppenberg, J. A1 - Unger, Wolfgang A1 - Schalley, C. A. T1 - Synthesis and coordinative layer-by-layer deposition of pyridine-functionalized gold nanoparticles and tetralactam macrocycles on silicon substrates N2 - Coordination chemistry was applied to deposit pyridine-functionalized gold nanoparticles on silicon substrates. The particles were synthesized through the Brust/Schiffrin route with a subsequent ligand exchange reaction yielding well-defined particles of two different sizes. Multilayer deposition was carried out on a pyridine-terminated SAM, anchored on a hydroxyl-terminated silicon surface. Analogously, Hunter/Vögtle-type tetralactam macrocycle multilayers were deposited as well as mixed layers containing both either in an alternating sequence or as a macrocycle multilayer with a terminating nanoparticle layer. These composite layers were examined with respect to their ability to bind squaraine axles in the macrocycle cavities. The amount of guest bound is higher for the composite layer with alternating macrocycles and nanoparticles. KW - Layer-by-layer deposition KW - Functionalized Au nanoparticles KW - SEM KW - TEM KW - DLS KW - XPS KW - NEXAFS KW - ToF-SIMS KW - IR KW - UV-vis PY - 2013 DO - https://doi.org/10.1021/la403222x SN - 0743-7463 SN - 1520-5827 VL - 29 IS - 46 SP - 14284 EP - 14292 PB - American Chemical Society CY - Washington, DC AN - OPUS4-29699 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Musyanovych, A. A1 - Grimmer, Christoph A1 - Sadak, A. E. A1 - Heßling, L. A1 - Lüdicke, M. A1 - Bilsel, M. A1 - Horn, Wolfgang A1 - Richter, Matthias T1 - Polymer Capsules with Volatile Organic Compounds as Reference Materials for Controlled Emission N2 - Encapsulation of volatile organic compounds (VOCs) that could evaporate at a defined rate is of immense interest for application in emission reference materials (ERMs). Polyurethane/polyurea microcapsules with various VOC active ingredients (limonene, pinene, and toluene) were successfully produced by interfacial polymerization with Shirasu porous glass membrane emulsification in a size range between 10 and 50 μm. The effect of surfactant, VOC, monomer(s) type, and ratio has a great effect on the formulation process and morphology of capsules. The type of VOC played a significant role in the encapsulation efficiency. Due to the difference in vapor pressure and VOC/water interfacial tension, the formulation for encapsulation was optimized for each individual VOC. Furthermore, to achieve effective stability of the large droplets/capsules, a combination of ionic and nonionic surfactants was used. Optical and scanning electron microscopy, Fourier transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA), were used to characterize the optimized microcapsules. The results showed that the obtained microcapsules exhibited a spherical shape and core–shell morphology and featured characteristic urethane-urea bonds. The amount of encapsulated VOC ranges between 54 and 7 wt %. The emission tests were performed with the help of the emission test chamber procedure (EN 16516). The limonene-loaded polyurethane/polyurea microcapsules show a change in emission rate of less than 10% within 14 days and can be considered as a potential candidate for use as an ERM. KW - Polymer microcapsules KW - Membrane emulsification KW - Polyaddition KW - Volatile organic compound (VOC) KW - Emission testing PY - 2024 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-619227 DO - https://doi.org/10.1021/acsami.4c12826 SN - 1944-8252 VL - 16 IS - 50 SP - 69999 EP - 70009 PB - ACS AN - OPUS4-61922 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Vogl, Jochen A1 - Kipphardt, Heinrich A1 - Richter, Silke A1 - Bremser, Wolfram A1 - Arvizu Torres, M. A1 - Lara Manzano, J. A1 - Buzoianu, M. A1 - Hill, S. A1 - Petrov, P. A1 - Goenaga-Infante, H. A1 - Sargent, M. A1 - Fisicaro, P. A1 - Labarraque, G. A1 - Zhou, T. A1 - Turk, G. C. A1 - Winchester, M. A1 - Miura, T. A1 - Methven, B. A1 - Sturgeon, R. A1 - Jährling, R. A1 - Rienitz, O. A1 - Mariassy, M. A1 - Hankova, Z. A1 - Sobina, E. A1 - Krylov, A. I. A1 - Kustikov, Y. A. A1 - Smirnov, V. V. T1 - Establishing comparability and compatibility in the purity assessment of high purity zinc as demonstrated by the CCQM-P149 intercomparison N2 - For the first time, an international comparison was conducted on the determination of the purity of a high purity element. Participants were free to choose any analytical approach appropriate for their institute’s applications and services. The material tested was a high purity zinc, which had earlier been assessed for homogeneity and previously used in CCQM-K72 for the determination of six defined metallic impurities. Either a direct metal assay of the Zn mass fraction was undertaken by EDTA titrimetry, or an indirect approach was used wherein all impurities, or at least the major ones, were determined and their sum subtracted from ideal purity of 100 %, or 1 kg/kg. Impurity assessment techniques included glow discharge mass spectrometry, inductively coupled plasma mass spectrometry and carrier gas hot extraction/combustion analysis. Up to 91 elemental impurities covering metals, non-metals and semi-metals/metalloids were quantified. Due to the lack of internal experience or experimental capabilities, some participants contracted external laboratories for specific analytical tasks, mainly for the analysis of non-metals. The reported purity, expressed as zinc mass fraction in the high purity zinc material, showed excellent agreement for all participants, with a relative standard deviation of 0.011 %. The calculated reference value, w(Zn) = 0.999 873 kg/kg, was assigned an asymmetric combined uncertainty of + 0.000025 kg/kg and – 0.000028 kg/kg. Comparability amongst participating metrology institutes is thus demonstrated for the purity determination of high purity metals which have no particular difficulties with their decomposition / dissolution process when solution-based analytical methods are used, or which do not have specific difficulties when direct analysis approaches are used. Nevertheless, further development is required in terms of uncertainty assessment, quantification of non-metals and the determination of purity of less pure elements and/or for those elements suffering difficulties with the decomposition process. KW - Purity assessment KW - Direct metal assay KW - Impurity assessment KW - Non-metal analysis KW - High-purity elements KW - SI-traceability PY - 2018 DO - https://doi.org/10.1088/1681-7575/aaa677 SN - 1681-7575 SN - 0026-1394 VL - 55 IS - 2 SP - 211 EP - 221 PB - Institute of Physics Publishing CY - Bristol AN - OPUS4-44257 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Musyanovych, A. A1 - Grimmer, Christoph A1 - Sadak, A. E. A1 - Heßling, L. A1 - Bilsel, M. A1 - Horn, Wolfgang A1 - Richter, Matthias T1 - Polymeric Capsules with VOCs for Controlled Emission N2 - Micro-(nano-)encapsulation technology involves building of a barrier between the core and the environment and offers a number of benefits to preserve the functional and physicochemical properties of core material. Tremendous progress has been made in synthesizing well-defined capsules to achieve desired properties such as particle size, chemical composition, and controlled release of the payload. Encapsulation of volatile organic compounds (VOCs) that could evaporate with a defined rate is of immense interest for application in emission reference materials (ERM). These are urgently needed for quality assurance and quality control purposes (QA/QC) required by test standards for the determination of chemical emissions of construction and other materials for interior use. As such ERMs are hardly available on the market, the EU-funded EMPIR project MetrIAQ [1] was started to fill this gap by developing a material with temporally constant emission of VOCs typically found in indoor air. Different capsules in a size range between 5 and 50 μm were synthesized through an interfacial polyaddition/polycondensation reaction in direct (water-in-oil) system. As VOC several types of hydrophobic liquid materials were used. After synthesis, the morphology and physicochemical properties of capsules were characterized by electron microscopy, FTIR and DSC/TGA. An encapsulation efficiency up to 90% could be reached. The emission kinetic of volatile agents was studied in emission test chambers at 23 °C and 50% RH for 14 days. First results indicate that variation of the cross-linking grade of the shell material is one important parameter to adjust the desired emission rate. The overall aim is to achieve a consistent emission profile that decreases by less than 10 % over a target period of at least 14 days. T2 - 36th European Colloid & Interface Society Conference CY - Chania, Crete, Greece DA - 04.09.2022 KW - Capsules KW - Volatile organic compound KW - Polymer KW - Material emissions KW - Reference materials PY - 2022 AN - OPUS4-56039 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - RPRT A1 - Altmann, Korinna A1 - Abusafia, A A1 - Bannick, C-G A1 - Braun, U A1 - Crasselt, Claudia A1 - Dittmar, S A1 - Fuchs, M A1 - Gehde, M A1 - Hagendorf, C A1 - Heller, C A1 - Herper, D A1 - Heymann, S A1 - Kerndorff, A A1 - Knefel, M A1 - Jekel, M A1 - Lelonek, M A1 - Lunkenbein, T A1 - Obermaier, N A1 - Manhart, M A1 - Meurer, Maren A1 - Miclea, P-T A1 - Paul, A A1 - Richter, S A1 - Ricking, M A1 - Rohner, C A1 - Ruhl, A A1 - Sakai, Y A1 - Saravia Arzabe, C A1 - Scheid, C A1 - Schmitt, M A1 - Schnarr, M A1 - Schwertfirm, F A1 - Steinmetz, H A1 - Wander, Lukas A1 - Wiesner, Yosri A1 - Zechmeister, L T1 - RUSEKU - Repräsentative Untersuchungsstrategien für ein integratives Systemverständnis von spezifischen Einträgen von Kunststoffen in die Umwelt : Abschlussbericht N2 - Im Verbundprojekt RUSEKU wurde die Probenahme von Wasserproben entscheidend weiterentwickelt. Wichtig ist hierbei zu gewährleisten, dass genügend Merkmalsträger in jeder Probe untersucht werden. Es muss daher eine für den Probenahmeort repräsentative Beprobung hinsichtlich des Wasservolumens in Abhängigkeit der Partikelanzahl gewährleistet sein. Das Hauptaugenmerk lag im vorliegenden Projekt auf einer praxisnahen Beprobungsstrategie. Es wurden verschiedene Konzepte ausprobiert. • Grundsätzlich hat sich gezeigt, dass eine Stichprobe eine Momentaufnahme des MP-Massengehaltes zeigt. Es wird eine hohe Statistik, also eine Vielzahl an Messungen am gleichen Probenahmeort, benötigt, um eine valide Aussage über den MP-Gehalt zu machen. • Es zeigt sich, dass eine integrale Probenahme über mehrere Wochen mit dem SK routinemäßig möglich ist. Die erfassten MP-Massen sind reproduzierbar und robust. • Die DFZ ist für Stichproben geeignet. Partikel < 50 µm werden eventuell unterschätzt • Die fraktionierte Filtration kann für Stich- und Mischproben direkt im Feld genutzt werden. Fraktionen von 10 und 5 µm werden später im Labor Vakuum filtriert. Es erfolgt eine Fraktionierung der Probe mit Siebmaschenweiten von 1000, 500, 100, 50, 10 und 5 µm. • Die fraktionierte Filtration kann auch anschließend an die Beprobung mit dem SK zur Anwendung kommen. Wird die mit dem SK gewonnene Wasserprobe fraktioniert filtriert, kann neben einem MP-Gesamtgehalt auch eine Einschätzung über die Partikelgrößen gewonnen werden. • Für Wässer mit geringen Partikelzahlen wurde ein Messfiltertiegel entwickelt. Dieser hat eine Maschenweite von 6 µm. Seine Anwendung kann mögliche Verluste beim Transferieren vom Probenahmetool zum Messgefäß und mögliche Kontaminationen reduzieren. Die Optimierung der Probenahmestrategie wurde durch Modellversuche und Simulationen unterstützt. Modellversuche zum Sinkverhalten und Simulationen von MP in realen Gewässern verdeutlichten das komplexe Verhalten der Partikel. Es konnte gezeigt werden, dass Partikel ab einer bestimmten Größe (und kleiner) bei genügend starker Turbulenz sich in der Wassersäule unabhängig von ihrer Dichte verhalten und so auch MP mit kleiner Dichte (z.B. PE) in der gesamten Wassersäule zu finden sind. Es konnte mit dem TEM die Existenz von NP gezeigt werden. Ein wesentlicher Aspekt des RUSEKU Projektes war die Beprobung realer Kompartimente. Beprobt wurde neben Oberflächengewässern, das urbane Abwassersystem der Stadt Kaiserslautern, Waschmaschinenabwasser und Flaschenwasser. • In Oberflächengewässern wurde hauptsächlich PE gefunden. Je nach Probe und Gewässer konnten auch PP, PS, PET, PA, SBR und Acrylate nachgewiesen werden. • Im urbanen Abwassersystem der Stadt Kaiserslautern konnte an allen Probenahmestandorten MP nachgewiesen werden. Es wurde hauptsächlich PE, neben geringeren Mengen an PP, PS und SBR gefunden. Nach einem Regenereignis war der SBR Anteil deutlich erhöht. • Die Beprobung eines realen Wäschepostens, bestehend aus T-Shirts und Hemden mit PA/CO oder PES/CO Mischgewebe, zeigte einen PA- und PES-Austrag im Waschwasser. Der überwiegende Teil der detektierten Fasern ist aber auf Baumwolle zurückzuführen. Reine gravimetrische Messungen zur Detektion von MP führen zu einer starken Überschätzung. • In Flaschenwasser (PET-Flaschen) konnte MP detektiert werden. PET wurde nur im stillen Mineralwasser, nicht in Mineralwasser mit Kohlensäure gefunden werden. Teilweise wurde auch das MP-Material des Verschlusses im Wasser detektiert. • Für Luftproben konnte ein Aufbau zur größenselektiven Beprobung getestet werden. Neben der Probenahme hat das Projekt auch gezeigt, dass die TED-GC/MS geeignet für die MP-Detektion im Routinebetrieb ist. Die TED-GC/MS konnte weiter optimiert werden. Es wurden MP-Massen bestimmt. Im Projekt wurden erste realitätsnahe Referenzmaterialien für die MP Detektion hergestellt. Die Herstellung von realitätsnahen Polymeren in ausreichender Homogenität und Menge hat sich als große Herausforderung herausgestellt. KW - Mikroplastik KW - Probennahme KW - TED-GC/MS KW - Fraktionierte Filtration KW - Mikroplastikreferenzmaterial PY - 2022 SP - 1 EP - 201 AN - OPUS4-57800 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Richter, Matthias A1 - Baldan, A. A1 - Beelen, R. A1 - de Boed, E. J.J. A1 - Tuma, Dirk A1 - Kipphardt, Heinrich A1 - Wilke, Olaf A1 - van der Veen, A. M.H. T1 - Primary gas standards for the determination of sulfur-based impurities at trace level in hydrogen N2 - Hydrogen fuel quality needs to comply with ISO 14687:2025 to avoid harmful impact on applications using proton-exchange membrane (PEM) fuel cells. For total sulfur as one of the most impactful contaminants, an amount fraction of 4 nmol/mol has been set as threshold (so-called Grade D quality). In this study, novel gaseous primary gas standards (PGS) of seven sulfur compounds were prepared either gravimetrically at 1000 nmol/mol, 100 nmol/mol, and 10 nmol/mol, or dynamically diluted down to 4 nmol/mol in hydrogen and argon matrices with relative expanded uncertainties well below 10 % (k = 2) and proven stability of at least 9–12 months. Two different cylinder passivation treatments were compared, with one treatment identified as unsuitable since reactions took place within the mixture. By performing a cross-check study, equivalence between both sets of PGS could be demonstrated (≤ 5 % relative deviation for most of the sulfur species). KW - Hydrogen quality KW - ISO 14687 KW - Sulfur impurities KW - Primary gas standards KW - TD-GC/SCD PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-656759 DO - https://doi.org/10.1016/j.ijhydene.2026.154461 SN - 0360-3199 VL - 224 SP - 1 EP - 13 PB - Elsevier Ltd. AN - OPUS4-65675 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Richter, S. A1 - Poppenberg, J. A1 - Traulsen, C.H.-H. A1 - Darlatt, Erik A1 - Sokolowski, A. A1 - Sattler, D. A1 - Unger, Wolfgang A1 - Schalley, C.A. T1 - Deposition of ordered layers of tetralactam macrocycles and ether rotaxanes on pyridine-terminated self-assembled monolayers on gold N2 - The deposition of tetralactam macrocycles and the corresponding benzyl ether rotaxanes on gold substrates is investigated for the first time exploiting metallo-supramolecular chemistry. Two pyridine-terminated self-assembled monolayers (SAMs) are developed that are used as well-ordered template layers. The two SAMs differ with respect to the rigidity of the terminal pyridines as shown by angle-resolved near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The template layers are then used for the metal-mediated self-assembly of macrocylces and rotaxanes on solid supports. The SAM with the more rigid terminal pyridine shows a higher coverage with the macrocycles and is therefore preferable. Angle-resolved NEXAFS spectroscopy also shows the deposited supramolecules to be oriented preferentially upright. This order is only achieved for the macrocycles through the deposition on the more rigid SAM template, whereas rotaxanes form oriented layers on both SAMs. Time-of-flight secondary-ion mass spectrometry analysis was used to determine the deposition time required for the self-assembly process. PY - 2012 DO - https://doi.org/10.1021/ja306212m SN - 0002-7863 SN - 1520-5126 VL - 134 IS - 39 SP - 16289 EP - 16297 PB - American Chemical Society CY - Washington, DC AN - OPUS4-26740 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Darlatt, Erik A1 - Nefedov, A. A1 - Traulsen, C.H.-H. A1 - Poppenberg, J. A1 - Richter, S. A1 - Dietrich, Paul A1 - Lippitz, Andreas A1 - Illgen, René A1 - Kühn, Julius A1 - Schalley, C.A. A1 - Wöll, Ch. A1 - Unger, Wolfgang T1 - Interperetation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations N2 - Experimental N K-edge NEXAFS data of surface immobilized azide, 1,2,3-triazole and terpyridyl groups are interpreted with the help of DFT spectrum simulations. Assignments of π* resonances in experimental N K-edge NEXAFS spectra to nitrogen atoms within these functional groups have been made. The azide was immobilized on gold as the head group of a thiol SAM, 1,2,3-triazole was formed on this SAM by click reaction and terpyridyl groups were introduced as substituents of the acetylene used for the click reaction. For azide-terminated molecules, DFT spectrum simulations are found to be useful to find measurement conditions delivering experimental N K-edge NEXAFS data with negligible X-ray damage. The 1,2,3-triazole group is found to be rather stable under X-ray irradiation. KW - N K-edge NEXAFS KW - XANES KW - Surface click chemistry KW - Density functional theory KW - Azide KW - 1,2,3-Triazole PY - 2012 DO - https://doi.org/10.1016/j.elspec.2012.09.008 SN - 0368-2048 SN - 1873-2526 VL - 185 IS - 12 SP - 621 EP - 624 PB - Elsevier CY - Amsterdam AN - OPUS4-27774 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -