Article
Chemistry, Multidisciplinary
Roland Weindl, Rachit Khare, Libor Kovarik, Andreas Jentys, Karsten Reuter, Hui Shi, Johannes A. Lercher
Summary: Supercages of FAU-type zeolites provide a robust scaffold for stabilizing molybdenum sulfide clusters, leading to stable catalytic activity for ethene hydrogenation. The Mo4S4 clusters trapped within the FAU structure have a distorted cubane structure similar to the FeMo-cofactor in nitrogenase, and both clusters exhibit identical catalytic activity per sulfide cluster. Additionally, these FAU-encaged clusters show superior stability compared to layered MoS2 structures under the same reaction conditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Nguyen Minh Tam, Son Tung Ngo, Ngo Tuan Cuong, Nguyen Van Dang, Thu Thi Phung, Nguyen Thanh Tung
Summary: By doping the Au-10(2+) cluster with 3d transition metal atoms, the study explores superatomic clusters as analogues of more complex molecules. It is found that Au9M2+ exhibits different structural evolution patterns and stable magnetic behavior.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Xiaoyu Huang, Yin Huang, Guangzheng Xu, Xiuhua Wang
Summary: Transition metal borides have shown promise as supercapacitor electrode materials, but their amorphous structure leads to structural collapse during electrochemical cycling, affecting material stability. This study successfully constructs amorphous/crystalline NiCoB@NiCo2S4 heterogeneous composites to improve electrochemical performance. These composites exhibit high specific capacitance, even at high current densities, and show excellent cycling stability, demonstrating their practical application value.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Multidisciplinary
Wei-Miao He, Zhe Zhou, Zhen Han, Si Li, Zhan Zhou, Lu-Fang Ma, Shuang-Quan Zang
Summary: The study successfully prepared high-nuclearity silver(I) clusters Ag-18 and Ag-62, and developed a highly sensitive H2S gas sensor based on their transformation, providing insights into the growth of metal clusters and their luminescent sensing applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Silvia Carlotto, Iulia Cojocariu, Vitaliy Feyer, Luca Floreano, Maurizio Casarin
Summary: The coordination of small molecules L (L = CO, NH3, NO, NO2 and O-2) to cobalt tetraphenylporphyrinato (CoTPP) was studied using density functional theory combined with the molecular cluster model. It was found that the coordination can significantly alter the magnetic behavior of cobalt.
Article
Chemistry, Physical
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Son Tung Ngo, Nguyen Minh Tam, Nguyen Van Dang, Nguyen Thanh Tung
Summary: In this study, the interaction between hydrogen molecules and Au9M2+ clusters was investigated using density-functional theory (DFT). The preferred adsorption configuration of hydrogen on these clusters was found to be influenced by factors such as surface/encapsulated position, relative electronegativity, and coordination number of atoms. The research provides insights into the mechanisms underlying hydrogen adsorption and can aid further theoretical and experimental studies of hydrogenation in nanostructured materials.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Dennis Bumuller, Asfaw G. Yohannes, Stephan Kohaut, Ivan Kondov, Manfred M. Kappes, Karin Fink, Detlef Schooss
Summary: The structures of platinum cluster anions have been investigated, and a structural evolution from planar structures to distorted tetrahedra structures has been observed.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Review
Chemistry, Inorganic & Nuclear
Charmaine Lamiel, Iftikhar Hussain, Hesamoddin Rabiee, Olakunle Richard Ogunsakin, Kaili Zhang
Summary: Metal-organic frameworks (MOFs) are well-investigated nanomaterials with high surface area and customizable porosity. They are used as templates to achieve desired properties in MOF-based nanomaterials for energy storage systems. MOF-derived materials such as porous carbon, metal/metal oxide, and metal/metal oxide@C have shown excellent performance in electrochemical energy storage devices. However, there is a lack of exploration in the derivation of MOFs into chalcogenide compounds like sulfides, selenides, and tellurides. This review discusses the development and challenges of MOFs in obtaining MOF-derived transition metal chalcogenides (TMCs) and explores their applications in batteries, supercapacitors, and electrocatalysis.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Materials Science, Multidisciplinary
Muhammad Zahir Iqbal, Umer Aziz, Sikandar Aftab, Ahmad A. Ifseisi, Mohd Zahid Ansari
Summary: Hybrid supercapacitors have attracted attention for energy storage applications, but better electrode materials are needed to improve their capacity and power limits. Transition metal sulfides, with improved electrical conductivity and high electrochemical activities, are ideal contenders for hybrid supercapacitor applications. CoMnS synthesized with different concentrations showed optimum performance in a three electrode configuration, delivering high specific capacity and lower series resistance. The fabricated hybrid device exhibited intriguing properties, including high energy and power.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Dongqing Wang, Yuehui Liu, Nelson Rowell, Shanling Wang, Chunchun Zhang, Meng Zhang, Chaoran Luan, Kui Yu
Summary: Colloidal semiconductor II-VI metal chalcogenide (ME) magic-size clusters (MSCs) exhibit either a single or double optical absorption. PL-inactive CdS MSC-322 transforms into PL-active CdS MSC-328 and MSC-373 in the presence of acetic acid (HOAc). The transformation process involves monomer substitution for PC-322 to PC-328 and monomer addition for PC-328 to PC-373.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Hong Fang, Huta Banjade, Deepika, Puru Jena
Summary: Transition metal atoms exhibit multiple oxidation states and rich chemistry due to unfilled d-shells. Zinc, typically classified as a transition metal, shows a different chemical behavior as its filled 3d(10) shell does not participate in reactions. Interacting with certain stable super-electrophilic trianions can lead to zinc exhibiting different oxidation states, as evidenced by significant binding energies and altered bonding characteristics.
Article
Chemistry, Multidisciplinary
Hua Zhang, Yintang Zhou, Ming Xu, Anran Chen, Zitao Ni, Ouardia Akdim, Thomas Wagberg, Xiaoyang Huang, Guangzhi Hu
Summary: This study presents a hierarchical transition metal hydroxide/sulfide (NiFe(OH)x-Ni3S2/NF) electrode with dual heterointerface coexistence, achieved through a cation exchange-induced surface reconfiguration strategy. The electrode exhibits superior electrocatalytic activities, with low over-potentials of 55 mV for hydrogen evolution and 182 mV for oxygen evolution at 10 mA cm-2. The assembled two-electrode system achieves industrially relevant current densities with excellent durability, comparable to commercial electrolysis.
Article
Physics, Fluids & Plasmas
Harukuni Ikeda, Koji Hukushima
Summary: Critical properties of frictionless spherical particles below jamming transition point are studied through numerical simulations, showing a power-law divergence in the squared norm of nonaffine displacements. The participation ratio of the nonaffine displacements vanishes at the transition point, indicating localization with a fractal dimension. The distribution of displacements exhibits a power-law tail, with an exponent related to the fractal dimension.
Review
Chemistry, Multidisciplinary
Takamasa Tsukamoto, Tetsuya Kambe, Takane Imaoka, Kimihisa Yamamoto
Summary: Incorporating molecular symmetry into cluster models allows for better understanding of polyatomic molecules and provides new guidelines for design. The symmetry-adapted cluster model helps to discover substances that challenge traditional cluster concepts and enables theoretical predictions for the viability of new clusters.
NATURE REVIEWS CHEMISTRY
(2021)
Article
Materials Science, Ceramics
Nikolay S. Yuritsyn, Vladimir M. Fokin, Juern W. P. Schmelzer, Alexander S. Abyzov, Alisson M. Rodrigues
Summary: This paper investigates the effect of temperature change rates on the glass transition temperature and the width of the glass transition interval through extensive experimental and theoretical studies. The results show that increasing the initial glass density leads to an increase in the transition temperature and a decrease in the transition interval width. A theoretical model is developed that successfully describes the variations in density and transition temperature and interval width during annealing and subsequent heating.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Physical
Qian Wang, Shayan Vazirieh Lenjani, Oleksandr Dolynchuk, Alberto D. Scaccabarozzi, Hartmut Komber, Yuejie Guo, Florian Guenther, Sibylle Gemming, Robert Magerle, Mario Caironi, Michael Sommer
Summary: This study investigates homocoupling defects in copolymers made from TzDPPTz and F4, finding that these defects cause bathochromically shifted absorption spectra, decreased photoluminescence, and lower LUMO energy levels. However, thin film morphology, nanostructure, and electron mobility were minimally impacted. Theoretical calculations suggest that the localization of the highest occupied molecular orbital on the hc defect does not affect electron transport, making PTzDPPTzF4 a robust electron-transporting copolymer.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Qian Wang, Steffen Boeckmann, Florian Guenther, Martin Streiter, Mario Zerson, Alberto D. Scaccabarozzi, Wen Liang Tan, Hartmut Komber, Carsten Deibel, Robert Magerle, Sibylle Gemming, Christopher R. McNeill, Mario Caironi, Michael Ryan Hansen, Michael Sommer
Summary: The study investigates the influence of intramolecular hydrogen bonding on different conformation, molecular, structural, and opto-electronic characteristics of ThDPPTh and TzDPPTz. The copolymers PThDPPThF4 and PTzDPPTzF4 exhibit distinct backbone conformations and structural properties, leading to 20 times larger field-effect electron mobilities for PThDPPThF4. The differences in structural properties significantly affect the opto-electronic properties of the copolymers.
CHEMISTRY OF MATERIALS
(2021)
Article
Physics, Condensed Matter
Andre Niebur, Tommy Lorenz, Jan-Ole Joswig, Gotthard Seifert, Sibylle Gemming, Michael Schreiber
Summary: The study reveals that both triangular platelets and hole defects in MoS2 exhibit characteristic edge electronic states with high catalytic activity and structural stability, as well as a thermodynamic propensity to participate in sulfur exchange reactions.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Multidisciplinary Sciences
Lokamani, Jeffrey Kelling, Robin Ohmann, Joerg Meyer, Tim Kuehne, Gianaurelio Cuniberti, Jannic Wolf, Guido Juckeland, Thomas Huhn, Peter Zahn, Francesca Moresco, Sibylle Gemming
Summary: Due to the low corrugation of the Au(111) surface, PEEB molecules can form quasi interlocked lateral patterns, which can potentially be exploited to form one-dimensional molecular wires on Au(111) based on the analysis of energy function selecting specific optimal patterns.
SCIENTIFIC REPORTS
(2021)
Article
Nanoscience & Nanotechnology
Filip Kilibarda, Alexander Strobel, Torsten Sendler, Matthias Wieser, Michael Mortensen, Julie Brender Trads, Manfred Helm, Jochen Kerbusch, Elke Scheer, Sibylle Gemming, Kurt Gothelf, Artur Erbe
Summary: This study presents a comprehensive investigation of charge transport in a class of molecules that allows modifications by introducing metal centers into organic structures. It is found that the presence of single metal ions can modify the energy levels and the coupling of the molecules to the electrical contacts, leading to systematic variations in the statistical behavior of transport properties of the molecular junctions. The understanding of the role of the metal ion in the resulting conductance properties is crucial for the development of molecular electronic circuits.
ADVANCED ELECTRONIC MATERIALS
(2021)
Article
Crystallography
Christian Ludt, Elena Ovchinnikova, Anton Kulikov, Dmitri Novikov, Sibylle Gemming, Dirk C. Meyer, Matthias Zschornak
Summary: This study focused on validating the possible connection between the known Ruddlesden-Popper (RP) phases and the novel concept of migration-induced field-stabilized polar (MFP) phase. Analysis of model structures of RP phases in bulk strontium titanate using density functional theory (DFT) showed that RP phases generally favor MFP formation. Good agreement was found concerning atomic displacements and lattice strain, indicating the potential for RP phases to influence MFP formation.
Article
Materials Science, Multidisciplinary
Andre Niebur, Tommy Lorenz, Michael Schreiber, Gotthard Seifert, Sibylle Gemming, Jan-Ole Joswig
Summary: A systematic investigation was conducted on over 150 different structural defects in periodic molybdenum disulfide (MoS2) monolayers. Results showed that the size of defects has a dominating influence on the energetic properties, while the defect distance does not have a significant impact on the electronic properties.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Matthias Krause, Johanna Sonnenberg, Frans Munnik, Jorg Grenzer, Rene Huebner, Aurelio Garcia-Valenzuela, Sibylle Gemming
Summary: CuCr2O4 thin films grown by physical vapour deposition show high phase purity and absorb light in the entire solar spectral range from 300 to 2500 nm. The energy gap of the films is found to be < 0.5 eV, and their estimated solar absorptance is 0.85.
Article
Materials Science, Multidisciplinary
Mahfujur Rahaman, Oleksandr Selyshchev, Yang Pan, Rico Schwartz, Ilya Milekhin, Apoorva Sharma, Georgeta Salvan, Sibylle Gemming, Tobias Korn, Dietrich R. T. Zahn
Summary: The radiative decay of dark exciton related emission in WSe2 monolayers is studied at room temperature using conventional and tip-enhanced photoluminescence (TEPL). The spatial distribution of this dark exciton related emission is confirmed to be confined within polydimethylsiloxane nanopatches with a spatial resolution of <10 nm. Tip-enhanced Raman scattering (TERS) investigation reveals a direct correlation between dark excitons and defects in WSe2, and removal of nanopatches leads to the recovery of bright excitonic emission in WSe2.
ADVANCED OPTICAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Annika Morgenstern, Rico Thomas, Apoorva Sharma, Marcus Weber, Oleksandr Selyshchev, Ilya Milekhin, Doreen Dentel, Sibylle Gemming, Christoph Tegenkamp, Dietrich R. T. Zahn, Michael Mehring, Georgeta Salvan
Summary: Bismuth compounds have attracted growing interest due to their potential applications in catalysis, medicine, and electronics. However, the low solubility of bismuth oxido precursors hampers their further development. In this study, the solubilization of bismuth oxido clusters was achieved by introducing an amino carboxylate as a functional group. The exchange of nitrates by amino carboxylates was confirmed by various spectroscopic techniques. The solubility of the clusters in different solvents and their growth mode on gold surfaces were investigated using microscopy and spectroscopy.
Article
Crystallography
Krishnasamy Subramaniam, Matthias Zschornak, Sibylle Gemming
Summary: Studying the wave-particle nature of electrons in different dimensions has led to fundamental discoveries in quantum electronics. This work focuses on the non-integer dimension of an sp(2)-carbon-based Sierpinski triangular structure and examines its electronic behavior and wave propagation characteristics. Through theoretical and experimental studies, distinct peak patterns in the electronic spectral distribution and unique diffraction patterns in microwave scattering measurements were observed, indicating the interference characteristics of the fractal structure.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS
(2022)
Article
Polymer Science
Dominik Stegerer, Martin Pracht, Florian Guenther, Hengda Sun, Kevin Preis, Mario Zerson, Wafa Maftuhin, Wen Liang Tan, Renee Kroon, Christopher R. McNeill, Simone Fabiano, Michael Walter, Till Biskup, Sibylle Gemming, Robert Magerle, Christian Mueller, Michael Sommer
Summary: In this study, quaternization of PyDPPPy successfully lowered the LUMO energy level of the diketopyrrolopyrrole monomer by 0.7 eV, resulting in MePyDPPPy. The further functionalization of MePyDPPPy led to the formation of the copolymeric ionene PMePyDPPPyT2, which formed thixotropic organogels with the p-type polythiophene P(g(4)2T-TT, revealing specific interactions between the two polymers.
Article
Physics, Multidisciplinary
Chitran Ghosal, Markus Gruschwitz, Julian Koch, Sibylle Gemming, Christoph Tegenkamp
Summary: Rotationally aligned plumbene honeycomb lattices were synthesized by intercalating Pb on buffer layers, inducing a metal-insulator transition in graphene.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Applied
M. Ferrera, M. Rahaman, S. Sanders, Y. Pan, I. Milekhin, S. Gemming, A. Alabastri, F. Bisio, M. Canepa, D. R. T. Zahn
Summary: This study investigates the effects of light confinement within metallic nanostructures on the excitonic properties of transition metal dichalcogenides. The research utilizes tip-enhanced photoluminescence spectroscopy to control the excitons of monolayer molybdenum disulfide coupled with gold nanotriangles in the quantum tunneling regime. The findings demonstrate the impact of plasmonic enhancement on the photoluminescence peak of monolayer MoS2 and provide insights into the photoluminescence quenching rate.
APPLIED PHYSICS REVIEWS
(2022)
Article
Chemistry, Physical
Mani Lokamani, Filip Kilibarda, Florian Guenther, Jeffrey Kelling, Alexander Strobel, Peter Zahn, Guido Juckeland, Kurt V. Gothelf, Elke Scheer, Sibylle Gemming, Artur Erbe
Summary: The current-voltage characteristics of a single-molecule junction depend on the electronic coupling between the electrodes and the molecule's transport channels. This coupling, known as Gamma, is influenced by the choice of anchoring groups and their positions on the tip facets as well as the tip-tip separation. In this study, experiments on a specific molecule, N,N'-bis(5-ethynylbenzenethiol-salicylidene)ethylenediamine, using mechanically controllable break junction, reveal the stretch evolution of Gamma with increasing tip-tip separation. A dynamic simulation approach successfully models this stretch evolution and establishes a connection to the microscopic structure of the single-molecule junction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
