jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ali Altuntepe | Serkan Erkan | M.A. Olğar | Güldöne Toplu | Recep Zan
Source: Journal of Materials Science Materials in Electronics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Potassium doping of sputtered MoS2 films by CVD method Abstract Doping is an essential approach to enhance the electrical properties of 2D materials. In the present study, two-stage process was used to obtain potassium-doped (K-doped) MoS 2 . The MoS 2 films were grown by magnetron sputtering technique and followed by doping process employing CVD method. The influence of KOH molarity and annealing time on the structural properties of the MoS 2 films was investigated thoroughly. 0.2–0.8-M KOH was used to obtain K-doped MoS 2 . The increase in the molarity of KOH caused a shift in the optical band gap from 1.98 to 1.81 eV. It was observed that increasing the KOH molarity resulted in the loss of homogeneity in the MoS 2 films, the use of 0.2-M KOH for the growth of K-doped MoS 2 exhibited the most promising results according to performed analyzes. In addition, annealing time also played a critical role in the growth of K-doped MoS 2 . The dwell times of 5, 10, and 15 min were also used and the effect of molarity and dwell times was investigated. The optical band gap was also shifted from 1.9 to 1.71 eV with increasing the dwell time of KOH. Longer annealing times resulted in the deterioration of the MoS 2 film structure. Consequently, an annealing time of 5 min was found to be the optimum value for the growth of K-doped MoS 2 film. Overall, this study demonstrates that successful growth of high-quality and homogeneous K-doped MoS 2 films which can be employed for various optoelectronic applications. Annealing (glass) ; Doping ; Molar concentration ; Materials science ; Band gap ; Analytical Chemistry (journal) ; Dwell time ; Potassium ; Sputter deposition ; Blueshift ; Thin film ; Sputtering ; Nanotechnology ; Optoelectronics ; Photoluminescence ; Metallurgy ; Chemistry ; Chromatography 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Nayana Edavan Chathoth | Hafila Khairun S | M. Ashwin Krishna | Padmesh Anjukandi
Source: Journal of Materials Chemistry B (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Exceptional stability of ultrasmall cubic copper metal nanoclusters – a molecular dynamics study The fabrication of shape-selective coinage metal nanoclusters (MNCs) has promising applications due to their exceptional physical and chemical molecule-like properties. However, the stability of the specific geometry of the nanoclusters, such as their cubic shapes, is unclear and has been unraveled by assessing the nanoclusters' interactions with different environments. In this work, we investigate the morphological stability of cubic structured, coinage metal nanoclusters of varying sizes ranging from 14 to 1099 atoms. The impact of solvent environments like water and the presence of ionic liquids (IL) on the stabilization of the MNCs were assessed using molecular dynamics (MD) simulations. In general, smaller MNCs composed of less than 256 atoms encountered structural distortion easily compared to the larger ones, which preserved their cubic morphology with minimal surface aberrations in water. However, in the presence of 4M 1-butyl-1,1,1-trimethyl ammonium methane sulfonate [N1114][C1SO3] IL solution, the overall cubic shape of the MNCs was successfully preserved. Strikingly, it is observed that in contrast to the noble MNCs like Au and Ag, the cubic morphology for Cu MNCs with sizes less than 256 atoms exhibited significant stability even in the absence of IL. Nanoclusters ; Materials science ; Metal ; Molecular dynamics ; Copper ; Ionic bonding ; Chemical physics ; Stability (learning theory) ; Nanotechnology ; Ionic liquid ; Crystallography ; Chemical engineering ; Ion ; Computational chemistry ; Metallurgy ; Chemistry ; Organic chemistry ; Computer science Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Theoretical and Computational Physics
Authors: Sayad Doobary | Ester Maria Di Tommaso | Alexandru Postole | A. Ken Inge | Berit Olofsson
Source: Frontiers in Chemistry (article, 2024-02-29)
Field: Chemistry — Organic Chemistry

Structure-reactivity analysis of novel hypervalent iodine reagents in S-vinylation of thiols The transition-metal free <i>S</i>-vinylation of thiophenols by vinylbenziodoxolones (VBX) constituted an important step forward in hypervalent iodine-mediated vinylations, highlighting the difference to vinyliodonium salts and that the reaction outcome was influenced by the substitution pattern of the benziodoxolone core. In this study, we report several new classes of hypervalent iodine vinylation reagents; vinylbenziodazolones, vinylbenziodoxolonimine and vinyliodoxathiole dioxides. Their synthesis, structural and electronic properties are described and correlated to the <i>S</i>-vinylation outcome, shedding light on some interesting facets of these reagents. Hypervalent molecule ; Iodine ; Reactivity (psychology) ; Reagent ; Chemistry ; Iodine compounds ; Combinatorial chemistry ; Organic chemistry ; Medicine Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions ; Fluorine in Organic Chemistry
Authors: Théo Cavignac | Maxence Vigier | Emmanuel Fritsch | Philippe Deniard | Stéphane Jobic | Camille Latouche
Source: Inorganic Chemistry (article, 2024-02-02)
Field: Materials Science — Materials Chemistry

Luminescence Properties of Al<sub>2</sub>O<sub>3</sub>:Ti in the Blue and Red Regions: A Combined Theoretical and Experimental Study Using jointly experimental results and first-principles calculations, we unambiguously assign the underlying mechanisms behind two commonly observed luminescence bands for the Al<sub>2</sub>O<sub>3</sub> material. Indeed, we show that the red band is associated with a Ti<sup>3+</sup> <i>d</i>-<i>d</i> transition as expected, while the blue band is the combination of the Ti<sup>3+</sup> + O<sup>-</sup> → Ti<sup>4+</sup> + O<sup>2-</sup> and V<sub>O</sub><sup>•</sup>+<i>e</i><sup>-</sup> → V<sub>O</sub><sup>×</sup> de-excitation processes. Thanks to our recent developments, which take into account the vibrational contributions to the electronic transitions in solids, we were able to simulate the luminescence spectra for the different signatures. The excellent agreement with the experiment demonstrates that it should be possible to predict the color of the material with a CIE chromaticity diagram. We also anticipated the luminescence signature of Al<sub>2</sub>O<sub>3</sub>:Ti,Ca and Al<sub>2</sub>O<sub>3</sub>:Ti,Be that were confirmed by experiment. Luminescence ; Chromaticity ; Chemistry ; Excitation ; Persistent luminescence ; Diagram ; Atomic electron transition ; Spectral line ; Molecular physics ; Analytical Chemistry (journal) ; Atomic physics ; Chemical physics ; Optics ; Physics Luminescence Properties of Advanced Materials ; Gas Sensing Nanomaterials and Sensors ; Transition Metal Oxide Nanomaterials
Authors: Matteo Fiaschi | Ján Vančo | Lorenzo Biancalana | Tomáš Malina | Zdeněk Dvořák | Tiziana Funaioli | Stefano Zacchini | Massimo Guelfi | Zdeněk Trávnı́ček | Fabio Marchetti
Source: Inorganic Chemistry Frontiers (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and studies of aqueous-stable diruthenium aminocarbyne complexes uncovered an <i>N</i>-indolyl derivative as a prospective anticancer agent Within a set of diruthenium aminocarbyne analogues, an indolyl-decorated complex, displaying optimal physicochemical properties, exhibited potent in vitro cytotoxicity against a panel of cancer cell lines, coupled with remarkable selectivity. Derivative (finance) ; Aqueous solution ; Chemistry ; Combinatorial chemistry ; Aqueous medium ; Medicinal chemistry ; Organic chemistry ; Business Organometallic Complex Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis ; Metal complexes synthesis and properties
Authors: Radosław Banasz | Monika Wałęsa‐Chorab
Source: Molecules (article, 2024-04-26)
Field: Materials Science — Polymers and Plastics

Novel Star-Shaped Viologens Containing Phenyl and Triphenylamine Moieties for Electrochromic Applications The two star-shaped viologens containing 1,3,5-substituted phenyl (<b>1</b>) and triphenylamine (<b>2</b>) central cores and <i>n</i>-hexyl chains were synthesized and characterized. Both compounds exhibited promising optoelectronic properties and underwent multiple oxidation/reduction processes resulting in various colors. Four possible redox states of tripyridium salt containing a phenyl or triphenylamine core can occur depending on the applied potentials. The wide color range, from colorless through blue, azure to green-gray, was observed during the electrochemical reduction of compound <b>1</b>. In the case of compound <b>2</b>, the color change observed during spectroelectrochemical measurements was from yellow to colorless during the cathodic process and from yellow to green during the anodic process. The observed color change for both viologens was reversible. The triphenylamine-cored viologen (<b>2</b>) also exhibited emission in visible range and solvatochromism. It also exhibited luminescence in the solid state when excited with a UV lamp. These studies provide insights into the design of advanced materials for applications in displays. Triphenylamine ; Electrochromism ; Viologen ; Star (game theory) ; Chemistry ; Combinatorial chemistry ; Photochemistry ; Physics ; Physical chemistry Conducting polymers and applications ; Polyoxometalates: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: Li Ma | Keyi Zhou | Xinyue Wang | Jiayue Wang | Ruyu Zhao | Yifei Zhang | Fang Cheng
Source: Biosensors (review, 2024-09-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Progress in the Synthesis of 3D Complex Plasmonic Intragap Nanostructures and Their Applications in Surface-Enhanced Raman Scattering Plasmonic intragap nanostructures (PINs) have garnered intensive attention in Raman-related analysis due to their exceptional ability to enhance light-matter interactions. Although diverse synthetic strategies have been employed to create these nanostructures, the emphasis has largely been on PINs with simple configurations, which often fall short in achieving effective near-field focusing. Three-dimensional (3D) complex PINs, distinguished by their intricate networks of internal gaps and voids, are emerging as superior structures for effective light trapping. These structures facilitate the generation of hot spots and hot zones that are essential for enhanced near-field focusing. Nevertheless, the synthesis techniques for these complex structures and their specific impacts on near-field focusing are not well-documented. This review discusses the recent advancements in the synthesis of 3D complex PINs and their applications in surface-enhanced Raman scattering (SERS). We begin by describing the foundational methods for fabricating simple PINs, followed by a discussion on the rational design strategies aimed at developing 3D complex PINs with superior near-field focusing capabilities. We also evaluate the SERS performance of various 3D complex PINs, emphasizing their advanced sensing capabilities. Lastly, we explore the future perspective of 3D complex PINs in SERS applications. Raman scattering ; Nanostructure ; Plasmon ; Nanotechnology ; Materials science ; Surface (topology) ; Raman spectroscopy ; Scattering ; Optoelectronics ; Optics ; Physics ; Mathematics ; Geometry Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Advanced biosensing and bioanalysis techniques
Authors: Ellie N. Payce | Richard C. Knighton | James A. Platts | Peter N. Horton | Simon J. Coles | Simon J. A. Pope
Source: Inorganic Chemistry (article, 2024-04-24)
Field: Chemistry — Organic Chemistry

Luminescent Pt(II) Complexes Using Unsymmetrical Bis(2-pyridylimino)isoindolate Analogues A series of ligands based upon a 1,3-diimino-isoindoline framework have been synthesized and investigated as pincer-type (N<sup>∧</sup>N<sup>∧</sup>N) chelates for Pt(II). The synthetic route allows different combinations of heterocyclic moieties (including pyridyl, thiazole, and isoquinoline) to yield new unsymmetrical ligands. Pt(<b>L</b><sup><b>1-6</b></sup>)Cl complexes were obtained and characterized using a range of spectroscopic and analytical techniques: <sup>1</sup>H and <sup>13</sup>C NMR, IR, UV-vis and luminescence spectroscopies, elemental analyses, high-resolution mass spectrometry, electrochemistry, and one example via X-ray crystallography which showed a distorted square planar environment at Pt(II). Cyclic voltammetry on the complexes showed one irreversible oxidation between +0.75 and +1 V (attributed to Pt<sup>2+/3+</sup> couple) and a number of ligand-based reductions; in four complexes, two fully reversible reductions were noted between -1.4 and -1.9 V. Photophysical studies showed that Pt(<b>L</b><sup><b>1-6</b></sup>)Cl absorbs efficiently in the visible region through a combination of ligand-based bands and metal-to-ligand charge-transfer features at 400-550 nm, with assignments supported by DFT calculations. Excitation at 500 nm led to luminescence (studied in both solutions and solid state) in all cases with different combinations of the heterocyclic donors providing tuning of the emission wavelength around 550-678 nm. Chemistry ; Luminescence ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Optoelectronics Oxidative Organic Chemistry Reactions ; Synthesis and Reactivity of Heterocycles ; Catalytic C–H Functionalization Methods
Authors: Niwat Hemha | Jessada Khajonrit | Wiwat Nuansing
Source: Polymers (article, 2024-11-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Additive Fabrication of Polyaniline and Carbon-Based Composites for Energy Storage The growing demand for efficient energy storage systems, particularly in portable electronics and electric vehicles, has led to increased interest in supercapacitors, which offer high power density, rapid charge/discharge rates, and long cycle life. However, improving their energy density without compromising performance remains a challenge. In this study, we developed novel 3D-printed reduced graphene oxide (rGO) electrodes coated with polyaniline (PANI) to enhance their electrochemical properties. The rGO 3D-printed electrodes were fabricated using direct ink writing (DIW), which allowed precise control over thickness, ranging from 4 to 24 layers. A unique ink formulation was optimized for the printing process, consisting of rGO, cellulose acetate (CA) as a binder, and acetone as a solvent. The PANI coating was applied via chemical oxidative polymerization (COP) with up to five deposition cycles. Electrochemical testing, including cyclic voltammetry (CV), galvanostatic charge/discharge (GCD), and electrochemical impedance spectroscopy (EIS), revealed that 12-layer electrodes with three PANI deposition cycles achieved the highest areal capacitance of 84.32 mF/cm<sup>2</sup>. While thicker electrodes (16 layers and beyond) experienced diminished performance due to ion diffusion limitations, the composite electrodes demonstrated excellent cycling stability, retaining over 80% of their initial capacitance after 1500 cycles. This work demonstrates the potential of 3D-printed PANI/rGO electrodes for scalable, high-performance supercapacitors with customizable architectures. Polyaniline ; Fabrication ; Materials science ; Composite material ; Energy storage ; Carbon fibers ; Composite number ; Polymer Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Battery Materials and Technologies
Authors: Max R. Kelly | Neil J. Lant | Rolando Berlinguer‐Palmini | J. Grant Burgess
Source: Carbohydrate Polymers (article, 2024-05-08)
Field: Materials Science — Biomaterials

Chemical mapping of xyloglucan distribution and cellulose crystallinity in cotton textiles reveals novel enzymatic targets to improve clothing longevity Pilling is a form of textile mechanical damage, forming fibrous bobbles on the surface of garments, resulting in premature disposal of clothing by consumers. However, our understanding on how the structural properties of the cellulosic matrix compliment the three-dimensional shape of cotton pills remains limited. This knowledge gap has hindered the development of effective 'pillase' technologies over the past 20 years due to challenges in balancing depilling efficacy with fabric integrity preservation. Therefore, the main focus here was characterising the role of cellulose and the hemicellulose components in cotton textiles to elucidate subtle differences between the chemistry of pills and fibre regions involved in structural integrity. State-of-the-art bioimaging using carbohydrate binding modules, monoclonal antibodies, and Leica SP8 and a Nikon A1R confocal microscopes, revealed the biophysical structure of cotton pills for the first time. Identifying regions of increased crystalline cellulose in the base of anchor fibres and weaker amorphous cellulose at dislocations in their centres, enhancing our understanding of current enzyme specificity. Surprisingly, pills contained a 7-fold increase in the concentration of xyloglucan compared to the main textile. Therefore, xyloglucan offers a previously undescribed target for overcoming this benefit-to-risk paradigm, suggesting a role for xyloglucanase enzymes in future pillase systems. Cellulose ; Xyloglucan ; Hemicellulose ; Crystallinity ; Wax ; Textile ; Chemistry ; Materials science ; Polymer science ; Biochemistry ; Composite material Advanced Cellulose Research Studies
Authors: Josef M. Gallmetzer | Felix R. S. Purtscher | Jakob Gamper | Asghar Mohammadi | R. Feyerherm | Wiebke Riedel | Simon Penner | Thomas S. Hofer
Source: The Journal of Physical Chemistry C (article, 2024-12-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO<sub>3</sub> Perovskites Cu-doped LaCu <sub><i>x</i></sub> Mn<sub>1-<i>x</i></sub> O<sub>3</sub> perovskites have been used as a model system for a joint experimental and theoretical assessment of the influence of the Cu doping level on the structural, electronic, and magnetic properties. The different Cu-doped phases LaCu<sub>0.3</sub>Mn<sub>0.7</sub>O<sub>3</sub> (LCM37), LaCu<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>3</sub> (LCM55), and LaCu<sub>0.7</sub>Mn<sub>0.3</sub>O<sub>3</sub> (LCM73) including the respective Cu- and Mn-free benchmark materials La<sub>2</sub>CuO<sub>4</sub> (LC) and LaMnO<sub>3</sub> (LM) have been studied by magnetization measurements and electronic paramagnetic resonance. Ferromagnetic behavior was detected for pure LM and all Cu-doped perovskites, whereas antiferromagnetic behavior was revealed for La<sub>2</sub>CuO<sub>4</sub>. Generally, an increased antiferromagnetic contribution was shown for higher Cu doping levels. Equally, magnetization was highlighted to decrease with increasing Cu content. Sophisticated hybrid density functional theory calculations of the electronic and magnetic properties using defect-free, idealized Cu-doped model structures agree well with the experimental results. The findings reveal that copper incorporation influences both the electronic conductivity and the magnetic properties. Notably, the materials exhibit a tunable degree of half-metallicity and significant electronic spin polarization, establishing them as promising candidates for advanced technological applications in spintronics and catalysis. The insights gained from this study contribute to a broader understanding of perovskite materials and their versatile applications. Antiferromagnetism ; Materials science ; Spintronics ; Condensed matter physics ; Doping ; Magnetization ; Ferromagnetism ; Electronic structure ; Optoelectronics ; Magnetic field ; Physics Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Heusler alloys: electronic and magnetic properties
Authors: Àlex Julià López | Noel Muñoz Pérez | Ruslan Magerramov | Mar Puyol | Ferran Crugeira | Sergey Miltsov | Daniel Ruiz‐Molina | Claudio Roscini
Source: Advanced Optical Materials (article, 2024-11-29)
Field: Materials Science — Materials Chemistry

Ketocyanine‐Based Materials for Near Infrared‐to‐Visible Thermochromism Abstract Thermochromic materials with tunable optical absorption over the NIR and visible spectral regions, and exhibiting colorless‐to‐colored transitions, are of interest in relevant applications such as invisible security inks or solar light‐energy management. Despite so, the most common commercial thermochromic materials, based on phase‐change‐material mixtures of spirocompounds (leuco‐dyes), allow narrow spectral modulation within the UV/vis regions and mostly produce colored‐to‐colorless transition, hampering their applicability beyond novelty products. In contrast, materials intrinsically thermochromic in the NIR, require time‐consuming syntheses for their spectral and transition temperature tunability. Herein these challenges are overcome by replacing conventional leuco‐dyes with Ketocyanines that exhibit strong color sensitivity on external multifactor, i.e. polarity, aggregation state, and pH, through different intermolecular interaction mechanisms, allowing fine and straightforward spectral tunability. Their absorption can be further shifted to the NIR region (λ max = 870 nm) by increasing the number of methine units, giving access to the desired colorless‐to‐colored transition (Δλ = 280 nm), via negative thermochromism. The preserved transitions of the microstructured mixtures are of interest for future thermochromic inks. Finally, their acid/base vapors response makes these multistimuli responsive materials highly attractive for applications such as anti‐counterfeiting, bioimaging, and optical information storage for food packaging. Thermochromism ; Materials science ; Infrared ; Optoelectronics ; Optical materials ; Nanotechnology ; Optics ; Condensed matter physics Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications ; Transition Metal Oxide Nanomaterials
Authors: Svetlana Lukáš Petrova | Ewa Pavlová | Václav Pokorný | Vladimir Sincari
Source: Nanoscale Advances (article, 2024-01-01)
Field: Materials Science — Biomaterials

Effect of polymer concentration on the morphology of the PHPMAA-<i>g</i>-PLA graft copolymer nanoparticles produced by microfluidics nanoprecipitation Successful generation of micelles, vesicles, and/or worms with controllable sizes was achieved through the self-assembly process of the poly[<i>N</i>-(2-hydroxypropyl)]methacrylamide-<i>g</i>-polylactide (PHPMAA-<i>g</i>-PLA) graft copolymer within a microfluidic channel. A product diagram was created to illustrate various morphologies associated with different polymer concentrations, all while maintaining a constant flow velocity ratio between water and the polymer solution. Copolymer ; Microfluidics ; Nanoparticle ; Morphology (biology) ; Materials science ; Polymer ; Nanotechnology ; Chemical engineering ; Polymer science ; Composite material ; Engineering Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Sharon Kiprotich | J. Ungula | Swart HC
Source: Journal of Nanosciences Research & Reports (article, 2024-01-25)
Field: Materials Science — Materials Chemistry

Effect of Deposition Time on Material Properties of ZnO Nanorods Grown on GZO Seed Layer by CBD ZnO nanorods (ZNRs) were grown on Ga-doped ZnO (GZO) through a two-step procedure, involving pre-treatment to form the seed layer followed by growth of the nanorods through chemical bath deposition (CBD) method Nanorod ; Chemical bath deposition ; Materials science ; Layer (electronics) ; Deposition (geology) ; Doping ; Chemical engineering ; Nanotechnology ; Thin film ; Optoelectronics ZnO doping and properties ; Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors