Article
Physics, Multidisciplinary
Yue Hu, Shiming Yan, Deyou Jin, Wen Qiao, Ru Bai, Tiejun Zhou
Summary: The Ki of Fe/MgO, Fe/Pt/MgO, and Fe/Ir/MgO heterostructures with strains from -4.5% to 4.5% were calculated in this study. It was found that the Fe/Pt/MgO and Fe/Ir/MgO exhibited much larger Ki values (2.415 mJ m(-2) and -4.468 mJ m(-2)) compared to Fe/MgO (0.840 mJ m(-2)). Strain can significantly manipulate the magnetic anisotropy of these structures. The origin of these behaviors was analyzed through layer-resolved, orbital-resolved, and k-resolved Ki calculations.
Article
Chemistry, Applied
Soumalya Roy, Pooja Shukla, Raman Kumar, Subash Chandra Sahoo, Tapan K. Pal, Amit Rajput, Julia Klak, Masahiko Hada, Kuduva R. Vignesh, Sourav Das
Summary: A series of dimetallic Zn-II-Ln(III) compounds were successfully prepared, and the single crystal XRD analysis revealed the connection between metallic ions through the phenolic oxygen atom of ligands. Magnetic studies showed the existence of antiferromagnetic interaction between Zn-II and Ln(III) metal centers.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Optics
Xiaoyan Cao, Michael Dolg
Summary: The electronic structure and luminescent properties of a strongly luminescent and highly oxygen-sensitive Tb(III) complex were studied. The mechanism of luminescence quenching in the presence of oxygen was analyzed, revealing that energy transfer to oxygen after initial photoexcitation of the ligand leads to luminescence quenching. Comparisons with a similar Sm(III) complex showed differences in luminescence quantum yield and oxygen quenching behavior.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Physical
Payal Saha, Bhargab Kakati, Purbajyoti Bhagowati, Munima B. Sahariah
Summary: This study investigates the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of Mn1.5PtSn compound using density functional theory. Regardless of SOC, ferrimagnetic configuration is found to be more stable at the ground state compared to ferromagnetic and antiferromagnetic configurations. The SOC affects the ground state energy of the compounds, and various analysis methods provide insights into the magnetic and electronic properties of the system. The stable ferrimagnetic configuration shows high spin polarization and low magnetocrystalline anisotropy energy, making it suitable for spin-transfer-torque-based device applications like magnetic recording heads.
Article
Chemistry, Multidisciplinary
Peng-Bo Jin, Ke-Xin Yu, Yuan-Qi Zhai, Qian-Cheng Luo, Yi-Dian Wang, Xu-Feng Zhang, Yi Lv, Yan-Zhen Zheng
Summary: Two dysprosium(III) complexes have been confirmed as single-molecule magnets, with the dimer showing enhanced magnetic relaxation barrier. Dilution experiments with the yttrium(III) analogue indicate the single-ion nature of the magnetic behavior.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Green & Sustainable Science & Technology
Yiran Li, Mengling Lai, Minmin Hu, Shijun Zhao, Bin Liu, Ji-Jung Kai
Summary: This review summarizes the current understanding of the electronic and magnetic properties of two-dimensional (2D) transition metal carbides and/or nitrides (MXenes) from the perspectives of chemical compositions and structural configurations. The potential band-structure modifications and electronic applications of MXenes are emphasized. MXenes, as an important member of post-graphene 2D materials, are still under-explored but have shown promising electronic and magnetic properties.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Chemistry, Physical
V Jambur, C. Tangpatjaroen, J. Xi, J. Tarnsangpradit, M. Gao, H. Sheng, J. H. Perepezko, I Szlufarska
Summary: This study shows that minor alloying can enhance the strength of metallic glasses by increasing the chemical bond strength, which is distinct from changes in topological ordering. The addition of transition metals to Al-Sm based metallic glasses increased their hardness, mainly due to the strong bonding between transition metals and aluminum atoms. The effects of topology and chemistry on the mechanical properties of metallic glasses are independent of each other, providing insights for the design of metallic glasses with improved mechanical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Z. Jing-Ting, H. Yibole, B. Narsu, Z. Q. Ou, O. Haschuluu, O. Tegus, F. Guillou
Summary: This study systematically investigates the crystal structure and magnetic properties of Sc1-xNbxFe2 intermetallics, revealing a hexagonal/cubic dimorphism and the variation of ferromagnetic properties with Nb content.
Article
Materials Science, Multidisciplinary
Luke J. Wirth, Christopher Woodward, Amir A. Farajian
Summary: Advances in first principles methods are used to study the atom-vacancy exchanges near a screw dislocation in fcc Ni, revealing direction-dependent free energy profiles and temperature-dependent correlation effects. The dynamic approach shows intra-cell energy profile asymmetry related to dynamic geometry rearrangements. Despite absolute values of rate constants being similar, the HTST method generally underestimates rates by a factor of 2-5, partially explaining discrepancies between theoretical works and experiments in pipe diffusion diffusivities.
Article
Chemistry, Multidisciplinary
J. Patrick Zobel, Anna M. Wernbacher, Leticia Gonzalez
Summary: The mechanism of reverse intersystem crossing (rISC) in metal-based TADF emitters is still not clear, as the small singlet/triplet energy gaps necessary for thermal rISC in donor-acceptor systems with charge-transfer excited states have spin-orbit couplings that are too small for effective rISC. In this study, the first nonadiabatic dynamics simulation of rISC process in a carbene-copper(I)-carbazolyl TADF emitter is reported. Efficient rISC on a picosecond time scale is demonstrated, involving an intermediate higher-lying triplet state of metal-to-ligand charge transfer character ((MLCT)-M-3) that enables large spin-orbit couplings with the lowest singlet charge transfer state. The mechanism is completed in the S-1 state where the complex can return to a co-planar coordination geometry with high fluorescence efficiency.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Xuefei Liu, Zhaofu Zhang, Zhao Ding, Bing Lv, Zijiang Luo, Jian-Sheng Wang, Zhibin Gao
Summary: A study using first principles method systematically predicted the anisotropic electronic and mechanical properties of 2D As2S3, showing a significantly higher Young's modulus ratio along two axes compared to black phosphorous. These findings provide valuable insights for the realization of flexible orientation-dependent nano-devices.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Qian-Cheng Luo, Ke-Xin Yu, Peng-Bo Jin, Ye-Ye Liu, Yuan-Qi Zhai, Yan-Zhen Zheng
Summary: A dimeric dysprosium guanidinate complex with dihydride bridge was successfully isolated and compared to its dibromide-bridged analogue. The introduction of hydride bridge significantly reduces the distance between Dy(III) ions, but has a weaker effect on magnetism compared to the bromide bridge.
CHINESE JOURNAL OF CHEMISTRY
(2023)
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Sicong Jiang, Safdar Nazir, Kesong Yang
Summary: This study presents a high-throughput screening approach to find candidate Heusler/MgO material interfaces for spintronic applications. By utilizing open quantum material repositories and conducting large-scale ab initio calculations, the researchers identified five full-Heusler compounds and two half-Heusler compounds as promising candidates for designing p-MTJs.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Arpan Mondal, Sanjit Konar
Summary: The study for the first time observed the importance of equatorial crystal fields on the magnetic anisotropy of ytterbium single molecule magnets. Analysis of three similar dinuclear ytterbium complexes revealed weak antiferromagnetic interactions and field-induced slow relaxation of magnetization. Complex 1 showed a higher energy barrier for spin reversal and a remarkable energy barrier within a specific frequency range.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Shen Zhou, Jiayue Yuan, Zi-Yu Wang, Kun Ling, Peng-Xiang Fu, Yu-Hui Fang, Ye-Xin Wang, Zheng Liu, Kyriakos Porfyrakis, G. Andrew D. Briggs, Song Gao, Shang-Da Jiang
Summary: The addressability of individual electron spin levels in endohedral nitrogen fullerenes has been achieved using molecular engineering and liquid-crystal-assisted methods. This allows for the coherent manipulation of electron spin levels and the implementation of quantum geometric phase manipulation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Yu-Hui Fang, Zheng Liu, Shen Zhou, Peng-Xiang Fu, Ye-Xin Wang, Zi-Yu Wang, Zhe-Ming Wang, Song Gao, Shang-Da Jiang
Summary: This study demonstrates for the first time the feasibility of achieving quantum coherent SEC effect in molecular ferroelectrics by manipulating the zero-field splitting of Mn(II) ions to achieve controllable phase shifts. Detailed investigations reveal the vanishment and enhancement of SEC effects at different crystal orientations.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Xiao-Xiang Chen, Jia-Tong Li, Yu-Hui Fang, Xin-Yu Deng, Xue-Qing Wang, Guangchao Liu, Yunfei Wang, Xiaodan Gu, Shang-Da Jiang, Ting Lei
Summary: This study reports three high-mobility semiconducting polymers with different spin ground states. The researchers demonstrate that polymer building blocks with small singlet-triplet energy gap could increase the diradical character in copolymers. The electronic structure, spin density, and solid-state interchain interactions are crucial for the ground states of the high-spin polymers.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Peng-Xiang Fu, Shen Zhou, Zheng Liu, Cong-Hui Wu, Yu-Hui Fang, Zhi-Rong Wu, Xing-Quan Tao, Jia-Yue Yuan, Ye-Xin Wang, Song Gao, Shang-Da Jiang
Summary: Chemical derivatives of endohedral nitrogen fullerenes with long coherence time and rich energy levels were synthesized and studied to demonstrate the ability of multiprocessing in quantum information. Subgroups of spin energy levels coursed by the hyperfine couplings can be selectively manipulated, enabling quantum error correction and increasing the correct rate.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Davide Ranieri, Fabio Santanni, Alberto Privitera, Andrea Albino, Enrico Salvadori, Mario Chiesa, Federico Totti, Lorenzo Sorace, Roberta Sessoli
Summary: We report the synthesis of a new meso-meso (m-m) singly linked vanadyl-porphyrin dimer and its crystallization in two different pseudo-polymorphs. Electron paramagnetic resonance investigation reveals a small but crucial isotropic exchange interaction, J, between the two tilted spin centers. Experimental and DFT studies show a correlation between J values and porphyrin plane tilting angle and distortion. Pulsed EPR analysis demonstrates that the coherence time of the monomer is maintained in the dimers. The spin Hamiltonian parameters identify suitable transitions for computational basis states. These results, combined with the evaporability of porphyrin systems, establish this class of dimers as extremely promising for quantum information processing applications.
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)
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)
Review
Chemistry, Multidisciplinary
Veacheslav Vieru, Silvia Gomez-Coca, Eliseo Ruiz, Liviu F. Chibotaru
Summary: This review discusses the synthesis methods of single-molecule magnets (SMMs) and the basic factors affecting their performance, as well as the strategies for further enhancing SMM performance. Practical approaches for designing SMMs for memory devices are also presented.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Naoya Iwahara, Liviu F. Chibotaru
Summary: The synergistic interplay of different interactions in materials leads to the emergence of novel quantum phenomena. Spin-orbit and vibronic couplings usually counteract each other; however, in cubic d(1) double perovskites they coexist and give rise to spin-orbit-lattice entanglement with unquenched dynamic Jahn-Teller effect on the metal sites. The correlation of these entangled states induced by intersite interactions has not been assessed so far.
Article
Chemistry, Inorganic & Nuclear
Dan Liu, Xuefeng Guo, Xiaoyong Zhang, Abdullah A. Al-Kahtani, Liviu F. Chibotaru
Summary: In this study, the single-molecule magnet (SMM) behavior of a series of lanthanide ions (Tb3+, Dy3+, Ho3+, Er3+, Tm3+ and Yb3+) encapsulated in zigzag carbon nanotubes (CNTs) of different diameters was investigated ab initio. The results showed that, except for Er3+ encapsulated in the (7,0) CNT, none of the investigated systems exhibited any blocking behavior. This can be attributed to the strong competition between axial and equatorial contributions to the crystal field of the encapsulated ions, resulting in weak or lack of magnetic axiality. These results provide useful theoretical guidance for the design of high-performance SMMs via modulating the crystal field of the ligand environment.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Selvakumar Arumugam, Bjoern Schwarz, Prathap Ravichandran, Sunil Kumar, Liviu Ungur, Kartik Chandra Mondal
Summary: This work investigates the dynamic magnetic properties of a complex [(Cp-Ar3)(4)(Dy2Cl4K2)-Cl-III]& BULL;3.5(C7H8) synthesized using a tri-aryl-substituted cyclopentadienyl ligand (Cp-Ar3). The Dy(III)-metallocene weakly couples via K2Cl4 and exhibits slow relaxation of magnetization below 14.5 K under zero applied dc field through KD3 energy levels with an energy barrier of 136.9/133.7 cm(-1) at the Dy sites. The coordination of two chloride ions at each Dy centre leads to geometrical distortion and reduction of the single-ion axial anisotropy energy barrier.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Ziqi Zhu, Di Zhang, Tongtong Xiao, Yu-Hui Fang, Xiao Xiao, Xiao-Ge Wang, Shang-Da Jiang, Dahui Zhao
Summary: This study presents a convenient method for integrating stable high-spin radicals into (hetero)aromatic polycycles, forming stable carbon-based polyradicals. The properties of the newly designed polycycles were thoroughly characterized, and a general method for installing stable polyradicals into functional pi-systems was proposed.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Francielli S. Santana, Mauro Perfetti, Matteo Briganti, Francesca Sacco, Giordano Poneti, Enrico Ravera, Jaisa F. Soares, Roberta Sessoli
Summary: The article presents a dysprosium complex that is chemically designed to exhibit strong easy-axis type magnetic anisotropy preserved in dichloromethane solution at room temperature. The detailed theoretical and experimental studies explain the typical features of highly performant single molecule magnets (SMMs). The NMR characterization shows remarkably large chemical shifts, outperforming the current state-of-the-art pseudocontact shift (PCS) tags.