Article
Chemistry, Physical
Hee-Joon Chun, Youngju Lee, Sangah Kim, Younghwan Yoon, Yunbog Kim, Seong-Chan Park
Summary: The surface termination of tetragonal BaTiO3 is a critical factor that affects the properties of the oxide surface. The combination of DFT and XPS analysis revealed that BaO2 and O terminations have the lowest surface energies and predominate in phase diagrams, with a preference for the OH*-covered O termination. This study also identified the presence of Ti3+ state and oxygen defects on the surface of BaTiO3(1 1 1).
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Jovana Stanojev, Stevan Armakovic, Sara Joksovic, Branimir Bajac, Jovan Matovic, Vladimir V. Srdic
Summary: This paper investigates the dispersion stability of carboxylic SWCNTs in different solvents and their application as transparent electrodes. By combining computational and experimental methods, the interactions between SWCNT-COOH and solvents were analyzed to determine the optimal electrode thickness through the preparation of SWCNT dispersions in various solvents.
Article
Materials Science, Multidisciplinary
Blair W. Lebert, Subin Kim, Beom Hyun Kim, Sae Hwan Chun, Diego Casa, Jaewon Choi, Stefano Agrestini, Kejin Zhou, Mirian Garcia-Fernandez, Young -June Kim
Summary: A comparative study of three well-known Kitaev materials, alpha-Li2IrO3, Na2IrO3, and alpha-RuCl3, was conducted using resonant inelastic x-ray scattering (RIXS). Despite similar low-energy physics, these materials exhibit distinct electronic properties, such as the size difference of the charge gap. The RIXS spectra of the spin-orbit exciton for these materials show remarkably similar three-peak features, indicating the significant role of nonlocal physics in their electronic structure. The study suggests that while a spin-orbit assisted Mott insulator is still the best description for these materials, electron itinerancy cannot be ignored in formulating their low-energy Hamiltonian.
Article
Nanoscience & Nanotechnology
Piu Rajak, Daniel Knez, Sandeep Kumar Chaluvadi, Pasquale Orgiani, Giorgio Rossi, Laurence Mechin, Regina Ciancio
Summary: The research found evidence of a 7 nm-thick interface layer in La0.7Sr0.3MnO3 thin films, with structural and electronic properties distinct from the bulk of the film. It observed a structural shift of Mn ions coupled with oxygen vacancies and a reduced Mn valence state within such layer for the first time.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Masaki Kobayashi, Le Duc Anh, Jan Minar, Walayat Khan, Stephan Borek, Pham Nam Hai, Yoshihisa Harada, Thorsten Schmitt, Masaharu Oshima, Atsushi Fujimori, Masaaki Tanaka, Vladimir N. Strocov
Summary: A study using SX-ARPES on a prototypical n-type FMS reveals the formation of Fe-3d impurity bands just below the conduction-band minimum in InAs, leading to large spin polarization through spin-dependent hybridization. The band structure with the impurity bands varies with band filling, suggesting a unified picture for carrier-induced ferromagnetism in FMS materials that cannot be explained by the rigid-band model.
Article
Crystallography
Sheng Yu, Tikaram Neupane, Bagher Tabibi, Qiliang Li, Felix Jaetae Seo
Summary: Defect-mediated hBN supercells exhibit visible optical spectra and specific electronic characteristics. Different types of defects, such as atomic vacancy, antisite, and substitution of foreign atom, show distinct spin-resolved optical and electronic properties. Positively charged defects dominate the optical and electronic characteristics in the longer spectral region.
Article
Materials Science, Multidisciplinary
Santhanamoorthi Nachimuthu, Ming-Quan Cai, Yi-Chieh Wang, Shi-Hong Xu, Liang-Yih Chen, Jyh-Chiang Jiang
Summary: A study is conducted to investigate the role of different surface terminations on the degradation of CH3NH3PbI3 (MAPbI(3)) perovskite under simultaneous exposure to water and oxygen in the presence of light. It is found that photogenerated electrons increase the interaction between H2O and O-2 molecules and degrade the perovskite surface faster when H2O and O-2 molecules coexist. AIMD simulations also show that the PbI2-terminated surface undergoes significant structural degradation, while the MAI-terminated surface remains stable. Furthermore, MAPbI(3)-based perovskite solar cells treated with a specific concentration of MAI precursor exhibit improved photovoltaic performance and stability.
MATERIALS TODAY ADVANCES
(2023)
Article
Materials Science, Multidisciplinary
Anudeepa Ghosh, Mainak Palit, Sujan Maity, Vivek Dwij, Sumesh Rana, Subhadeep Datta
Summary: Temperature-dependent Raman spectroscopic studies on FePS3 reveal spin-phonon coupling, spin ordering, and magnon excitation phenomena as temperature decreases. Raman spectroscopy can predict the magnetic transition temperature of magnetic insulators and track magnon transport in heterostructures involving different electronic and magnetic orderings.
Article
Chemistry, Multidisciplinary
Pascal Martin, Bruno Dlubak, Richard Mattana, Pierre Seneor, Marie-Blandine Martin, Theo Henner, Florian Godel, Anke Sander, Sophie Collin, Linsai Chen, Stephan Suffit, Francois Mallet, Philippe Lafarge, Maria Luisa Della Rocca, Andrea Droghetti, Clement Barraud
Summary: A bias-controlled spin-filtering mechanism is presented in spin-valves with a hybrid organic chain/graphene interface. The use of a protective graphene layer preserves the metallic character of the ferromagnetic surface and its capability to deliver spin polarized currents. Experimental observations and first-principles calculations reveal the bias-dependent switch of the spin signal, which is attributed to the spin-dependent hybridization of electronic states at different interfaces.
Article
Nanoscience & Nanotechnology
Yan Li, Friederike Wrobel, Yingjie Cheng, Xi Yan, Hui Cao, Zhongying Zhang, Anand Bhattacharya, Jirong Sun, Hawoong Hong, Huanhua Wang, Yuzi Liu, Hua Zhou, Dillon D. Fong
Summary: Developing atomic-scale synthesis control is crucial for understanding and engineering exotic physics in transition-metal oxide heterostructures. Through oxide molecular beam epitaxy (MBE), high-quality LaNiO3/LSAT heterostructures can be grown on LSAT substrates, despite the substrates having mixed terminations on their surface.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Applied
Deokjoon Eom, Jehoon Lee, Woohui Lee, Joohee Oh, Changyu Park, Jinyong Kim, Hyangsook Lee, Eunha Lee, Hyoungsub Kim
Summary: The influence of atomic-layer-deposition (ALD) temperature and metal electrodes on the ferroelectric properties of Hf0.5Zr0.5O2 films was investigated. The ALD temperature affected the phase transition temperature, while the metal electrode influenced the orientation and maximum remanent polarization of the orthorhombic grains. The electrode characteristics also affected the fatigue and wake-up characteristics of the films.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Review
Materials Science, Coatings & Films
Gerd Schoenhense, Hans-Joachim Elmers
Summary: Momentum microscopy (MM) is a novel technique for angle-resolved photoelectron spectroscopy (ARPES) that offers advantages in photon-hungry experiments. This article introduces the ToF-MM technique and demonstrates its performance in various spectral ranges. It also discusses the applications of MM in spin-resolved and time-resolved ARPES.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Spectroscopy
Walldiney P. Gurgel, Adriano Correa, Clenilton C. Santos, Adenilson O. Santos, Gilberto D. Saraiva, Paulo T. C. Freire, Carlos E. S. Nogueira, Sanclayton G. C. Moreira, Francisco F. de Sousa
Summary: This research investigates the phase transitions of decanoic-acid (DA) crystal at low temperatures using XRD, Raman scattering, and DFT calculations. It identifies three phase changes occurring within certain temperature intervals, characterized by different crystal structures. The study also analyzes the anharmonicity effects in Raman bands and provides correct assignments for Raman and IR modes using DFT calculations at room temperature.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Engineering, Biomedical
Federica Bertolotti, Francisco J. Carmona, Gregorio Dal Sasso, Gloria B. Ramirez-Rodriguez, Jose Manuel Delgado-Lopez, Jan Skov Pedersen, Fabio Ferri, Norberto Masciocchi, Antonietta Guagliardi
Summary: By combining small-angle X-ray scattering (SAXS) and synchrotron wide-angle X-ray total scattering (WAXTS) analyses, the spatial interplay between amorphous and crystalline components within bone samples and biomimetic carbonated nano-apatites was investigated. Research showed that the amorphous material is predominantly distributed along the lateral sides of the nanoplates, forming a core-crown-like arrangement.
ACTA BIOMATERIALIA
(2021)
Article
Chemistry, Multidisciplinary
Shiqi Zhou, Stanislaw Lamperski
Summary: The study utilized a grand canonical Monte Carlo simulation technique and classical density functional theory to investigate ion distribution and differential capacitance in extremely narrow nanotubes. Results showed systematic changes in ion distributions and differential capacitance under different electrolyte concentrations.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Biochemistry & Molecular Biology
Melania Maglio, Maria Sartori, Alessandro Gambardella, Tatiana Shelyakova, Valentin Alek Dediu, Matteo Santin, Yolanda Pineiro, Manuel Banobre Lopez, Jose Rivas, Anna Tampieri, Simone Sprio, Lucia Martini, Alessandro Gatti, Alessandro Russo, Gianluca Giavaresi, Milena Fini
Summary: The use of functionalized scaffolds incorporated with superparamagnetic nanoparticles and vascular endothelial growth factor (VEGF) injection into a magnetic scaffold resulted in increased bone regeneration in a large bone defect in sheep metatarsus. The magnetic field generated by implanted magnets allowed the capture of the injected nanoparticles, forming a VEGF gradient in the scaffold's porosity. Histomorphometric measurements showed improved bone growth and bone-to-implant contact, while atomic force microscopy (AFM) analysis revealed similar nanomechanical behavior of the regenerated tissue to the magnetic field distribution. This study demonstrates the potential of magnetic technologies combined with functionalized scaffolds to enhance bone formation and improve bone/scaffold interaction.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Felix Houard, Guiseppe Cucinotta, Thierry Guizouarn, Yan Suffren, Guillaume Calvez, Carole Daiguebonne, Olivier Guillou, Franck Artzner, Matteo Mannini, Kevin Bernot
Summary: This study demonstrates the assembly and transfer of single-chain magnets (SCMs) in the gel phase. SCMs based on Tb-III ions and nitronyl-nitroxides radicals with short alkyl chains can form crystalline supramolecular nanotubes interacting with heptane to create a robust gel. The gel is composed of supramolecular nanotubes, as confirmed by small-angle X-ray scattering, and exhibits SCM behavior in magnetism. Gelation on the surface allows for the deposition of supramolecular nanotubes as thick films or sub-monolayers.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Alessandro Chiesa, Alberto Privitera, Emilio Macaluso, Matteo Mannini, Robert Bittl, Ron Naaman, Michael R. Wasielewski, Roberta Sessoli, Stefano Carretta
Summary: Molecular spins are potential building blocks for future quantum technologies due to the flexibility provided by chemistry. However, their weak interaction with external stimuli makes it difficult to access their state at the single-molecule level. A solution using the chirality-induced spin selectivity effect on electron transfer processes is envisioned, which enables initialization, manipulation, and single-spin readout of molecular qubits and qudits even at relatively high temperatures.
ADVANCED MATERIALS
(2023)
Review
Biochemistry & Molecular Biology
Hannah Ochner, Stephan Rauschenbach, Luigi Malavolti
Summary: Inline low-energy electron holography (LEEH) in conjunction with sample preparation by electrospray ion beam deposition (ES-IBD) is a promising method for sub-nanometre-scale single-molecule imaging of biomolecules. This method allows for mapping the conformational space of molecules and provides valuable complementary information to established biomolecular structure determination methods. The article discusses the development of inline LEEH in bioimaging, the applications of ES-IBD + LEEH in single-protein imaging, and the encoding of amplitude and phase information in a low-energy electron hologram, as well as future possibilities for advancement.
ESSAYS IN BIOCHEMISTRY
(2023)
Article
Biodiversity Conservation
Anastassia M. Makarieva, Andrei V. Nefiodov, Antonio Donato Nobre, Mara Baudena, Ugo Bardi, Douglas Sheil, Scott R. Saleska, Ruben D. Molina, Anja Rammig
Summary: The terrestrial water cycle is influenced by processes such as precipitation, evaporation, runoff, and atmospheric moisture convergence. Understanding how vegetation cover affects the water cycle is challenging, but recent studies have shown that changes in plant transpiration can have a disproportionate impact on rainfall. It has been found that in a sufficiently wet atmosphere, increased transpiration can enhance atmospheric moisture import and water yield, while in a dry atmosphere, increased transpiration reduces moisture convergence and water yield. Evaluating these relationships is crucial for understanding the consequences of deforestation and guiding ecological restoration efforts.
GLOBAL CHANGE BIOLOGY
(2023)
Article
Chemistry, Physical
Aurora Ponzi, Marta Rosa, Gregor Kladnik, Isaak Unger, Alessandra Ciavardini, Lorys Di Nardi, Elisa Viola, Christophe Nicolas, Nada Doslic, Andrea Goldoni, Valeria Lanzilotto
Summary: This work demonstrates the successful rationalization of N 1s photoemission (PE) spectrum of self-associated melamine molecules in aqueous solution using an integrated computational approach. Classical metadynamics simulations were employed to describe the interaction between melamine molecules and identify dimeric configurations based on pi-pi and/or H-bonding interactions. Density functional theory (DFT) calculations were then conducted to compute the N 1s binding energies (BEs) and PE spectra of all structures in both gas phase and implicit solvent. It was found that solvation suppressed the non-equivalences due to H-bonds, resulting in similar PE spectra for all dimers matching experimental measurements.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Aldo Ugolotti, Valeria Lanzilotto, Cesare Grazioli, Luca Floreano, Jorge Manuel Zamalloa-Serrano, Matus Stredansky, Teng Zhang, Monica de Simone, Lorenzo Ferraro, Luca Floreano, Marcello Coreno, Carla Puglia, Cristiana Di Valentin
Summary: This study spectroscopically characterized the electronic structure of CN materials and found that the induced charge accumulation on the N-amino atoms is correlated with the red-shift of the corresponding N 1s binding energy and N-amino 1s → LUMO+n transitions. Additionally, computational simulations revealed that the molecule-substrate interaction with an Au(111) surface mainly involves out-of-plane molecular orbitals, while the in-plane H-bonded network is largely unaffected.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Multidisciplinary Sciences
E. Garlatti, A. Albino, S. Chicco, V. H. A. Nguyen, F. Santanni, L. Paolasini, C. Mazzoli, R. Caciuffo, F. Totti, P. Santini, R. Sessoli, A. Lunghi, S. Carretta
Summary: Understanding phonon-induced relaxation in molecular qubits is crucial for their application potential. Garlatti et al. utilize inelastic X-ray scattering and density functional theory to investigate the role of low-energy phonons on spin relaxation in a prototypical molecular qubit. They find that intra-molecular vibrations with very-low energies are largely responsible for spin relaxation up to ambient temperature. This research provides insights into improving spin coherence and opens new avenues for the investigation of magnetic molecules for quantum devices.
NATURE COMMUNICATIONS
(2023)
Article
Crystallography
Fabio Santanni, Laura Chelazzi, Lorenzo Sorace, Grigore A. Timco, Roberta Sessoli
Summary: Heterotopic ligands with chemically different binding centers are used to obtain heteronuclear metal complexes with different paramagnetic centers. This molecular approach has the potential to yield multi-spin adducts for quantum information processing. This study reports the structural and magnetic characterization of a novel adduct {Cr(pybd)(3)[Cu(cyclen)](2)}(BF4)(4), which demonstrates weak magnetic couplings and maintains distinctive EPR signals for Cr3+ and Cu2+ moieties.
Article
Chemistry, Physical
Claudio Pereti, Kevin Bernot, Thierry Guizouarn, Frantisek Laufek, Anna Vymazalova, Luca Bindi, Roberta Sessoli, Duccio Fanelli
Summary: We propose an approach based on DeepSet technology for supervised classification and regression of superconductive materials. The method takes the chemical constituents as input, avoiding artefacts from ordering in the list. Successful performance is achieved in classifying superconducting materials and quantifying their critical temperature. Using the trained neural network, we searched the International Mineralogical Association list and identified three superconducting candidates, confirming superconductivity in the synthetic analogue of michenerite and observing it for the first time in monchetundraite with critical temperatures in good agreement with theory predictions. This marks the first certified superconducting material identified through artificial intelligence methodologies.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Niccolo Giaconi, Lorenzo Poggini, Michela Lupi, Matteo Briganti, Anil Kumar, Tapan K. K. Das, Andrea L. L. Sorrentino, Caterina Viglianisi, Stefano Menichetti, Ron Naaman, Roberta Sessoli, Matteo Mannini
Summary: This study investigates the spin selectivity properties of a monolayer of a thioalkyl derivative on a gold surface and finds that it can act as a spin filter, discriminating flowing electrons according to their spin state based on the molecules' chirality. These results demonstrate that thioalkyl derivatives are important candidates for the development of chiral spintronic devices.
Article
Chemistry, Multidisciplinary
Victor Garcia-Lopez, Niccolo Giaconi, Lorenzo Poggini, Joaquin Calbo, Amelie Juhin, Brunetto Cortigiani, Javier Herrero-Martin, Enrique Orti, Matteo Mannini, Miguel Clemente-Leon, Eugenio Coronado
Summary: The synthesis and characterization of a new Co(II) spin-crossover (SCO) complex based on a 4'-(4-carboxyphenyl)-2,2':6',2''-terpyridine ligand are described. The complex can be successfully grafted on the surface of silver while maintaining the spin-crossover behavior. Various techniques including AFM, MALDI-TOF MS, Raman spectroscopy, and XPS measurements confirmed the formation of a monolayer of intact molecules grafted onto the Ag surface through carboxylate groups. Raman spectroscopy, XPS, and XAS supported by first-principles calculations demonstrated a gradual spin transition of the deposited molecules with temperature, which is unprecedented for a monolayer of molecules directly grafted onto a metallic surface.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Davide Ranieri, Alberto Privitera, Fabio Santanni, Karolina Urbanska, Grant J. Strachan, Brendan Twamley, Enrico Salvadori, Yu-Kai Liao, Mario Chiesa, Mathias O. Senge, Federico Totti, Lorenzo Sorace, Roberta Sessoli
Summary: By synthesizing and studying a VIVO-CuII porphyrin dimer, we observed measurable exchange coupling and good spin coherence, making it suitable for operating two-qubit molecular spin-based quantum gates under various conditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Engineering, Electrical & Electronic
Patrizio Graziosi, Neophytos Neophytou
Summary: The large variety of complex electronic structure materials and their alloys offer promising directions for improvements in thermoelectric power factors. The shape complexity of the electronic structure energy surfaces alone can offer advantages to the power factor, but the presence of anisotropic scattering mechanisms can reduce these improvements. Simple mass ratios and the number of valleys can capture the anisotropy shape well.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
