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Keywords = spin relaxation length

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14 pages, 28158 KB  
Article
Surface-Collision Analysis of Microscale-Confined 129Xe in Pyrex Vapor Cells Based on Stem-Transport and Gradient Diffusion Dynamics
by Shangtao Jiang, Tengyue Wang, Xuyang Qiu and Heng Yuan
Materials 2026, 19(5), 956; https://doi.org/10.3390/ma19050956 - 1 Mar 2026
Viewed by 431
Abstract
Surface collisions at Pyrex walls limit the spin coherence in nuclear magnetic resonance gyroscopes (NMRG) vapor cells, while the cavity–stem junction introduces geometry dependent exchange that perturbs the transverse spin relaxation time T2 of 129Xe atoms. We combine T2 measurements [...] Read more.
Surface collisions at Pyrex walls limit the spin coherence in nuclear magnetic resonance gyroscopes (NMRG) vapor cells, while the cavity–stem junction introduces geometry dependent exchange that perturbs the transverse spin relaxation time T2 of 129Xe atoms. We combine T2 measurements with Monte Carlo simulations of confined diffusion and surface collisions to decompose the relaxation of Xe atoms and derive a cavity–stem geometry correction for wall relaxation. A structural coupling factor (SCF) is introduced to compress stem length and aperture diameter into a dimensionless metric for diffusion-limited mixing, enabling prediction of the transverse relaxation rate versus geometry. Across eight simulated configurations, the model yields R2=0.982 and agrees with experiments within 7–9%, comparable to the measurement uncertainty (±0.015s1). Using the validated framework, geometry optimization reduces the relaxation rate from 0.225 to 0.131s1 (a 41.8% improvement). This Pyrex surface-collisional analysis provides an in-situ, T2-based route to compare effective surface depolarization across fabrication and surface-treatment protocols while accounting for cavity–stem coupling. Full article
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22 pages, 5710 KB  
Article
Acetone Sensor Based on a Composite of Calcium Itaconate and Graphene Oxide
by Igor E. Uflyand, Anastasiya O. Zarubina, Aleksandr A. Shcherbatykh and Vladimir A. Zhinzhilo
Analytica 2026, 7(1), 8; https://doi.org/10.3390/analytica7010008 - 9 Jan 2026
Cited by 1 | Viewed by 957
Abstract
The present paper reports the preparation of a nanocomposite thin film consisting of calcium itaconate and graphene oxide (GO). The composite is a black powder consisting of individual shiny prismatic crystals at varying degrees of maturity. The crystal size distribution is quite narrow: [...] Read more.
The present paper reports the preparation of a nanocomposite thin film consisting of calcium itaconate and graphene oxide (GO). The composite is a black powder consisting of individual shiny prismatic crystals at varying degrees of maturity. The crystal size distribution is quite narrow: from 3.6 to 6.2 μm in length and from 0.7 to 1.1 μm in width. Thin-film-based acetone sensor made of a nanocomposite was fabricated by spin coating of calcium itaconate–GO nanoparticles on glass plates. The thin-film acetone sensor was characterized using FTIR, XRD, SEM, TEM, and the low-temperature nitrogen sorption–desorption method. The sensor response time is 7.66 ± 0.07 s (sr = 0.92%), and the relaxation time when blowing the surface with clean air or inert gas (nitrogen, argon) is 9.26 ± 0.12 s (sr = 1.28%). The sensing mechanism of the sensor for detecting acetone at room temperature was also is proposed based on phenomenological understanding due to the absence of direct electronic/charge-transport evidence. Full article
(This article belongs to the Section Sensors)
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20 pages, 2220 KB  
Article
An Electron Spin Resonance Study Comparing Nanometer–Nanosecond Dynamics in Diblock Copolymers and Their Poly(methyl Methacrylate) Binary Blends
by Laura Andreozzi and Elisa Martinelli
Polymers 2023, 15(20), 4195; https://doi.org/10.3390/polym15204195 - 23 Oct 2023
Cited by 1 | Viewed by 1577
Abstract
Block copolymers are a class of materials that are particularly interesting with respect to their capability to self-assemble in ordered structures. In this context, the coupling between environment and dynamics is particularly relevant given that movements at the molecular level influence various properties [...] Read more.
Block copolymers are a class of materials that are particularly interesting with respect to their capability to self-assemble in ordered structures. In this context, the coupling between environment and dynamics is particularly relevant given that movements at the molecular level influence various properties of macromolecules. Mixing the polymer with a second macromolecule appears to be an easy method for studying these relationships. In this work, we studied blends of poly(methyl methacrylate) (PMMA) and a block copolymer composed of PMMA as the first block and poly(3-methyl-4-[6-(methylacryloyloxy)-hexyloxy]-4′-pentyloxy azobenzene) as the second block. The relaxational properties of these blends were investigated via electron spin resonance (ESR) spectroscopy, which is sensitive to nanometric length scales. The results of the investigations on the blends were related to the dynamic behavior of the copolymers. At the nanoscale, the study revealed the presence of heterogeneities, with slow and fast dynamics available for molecular reorientation, which are further modulated by the ability of the block copolymers to form supramolecular structures. For blends, the heterogeneities at the nanoscale were still detected. However, it was observed that the presence of the PMMA as a major component of the blends modified their dynamic behavior. Full article
(This article belongs to the Section Polymer Chemistry)
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11 pages, 1383 KB  
Article
Examining the Effect of Cu and Mn Dopants on the Structure of Zinc Blende ZnS Nanopowders
by Alexei Kuzmin, Inga Pudza, Milena Dile, Katrina Laganovska and Aleksejs Zolotarjovs
Materials 2023, 16(17), 5825; https://doi.org/10.3390/ma16175825 - 25 Aug 2023
Cited by 6 | Viewed by 3341
Abstract
It is known that doping zinc sulfide (ZnS) nanoparticles with Mn or Cu ions significantly affects their luminescent properties. Herein, we investigated how dopant atoms are incorporated into the structure of ZnS using X-ray diffraction and multi-edge X-ray absorption spectroscopy. The observed broadening [...] Read more.
It is known that doping zinc sulfide (ZnS) nanoparticles with Mn or Cu ions significantly affects their luminescent properties. Herein, we investigated how dopant atoms are incorporated into the structure of ZnS using X-ray diffraction and multi-edge X-ray absorption spectroscopy. The observed broadening of the X-ray diffraction patterns indicates an average crystallite size of about 6 nm. By analyzing the Zn, Mn, and Cu K-edge extended X-ray absorption fine structure (EXAFS) spectra using the reverse Monte Carlo method, we were able to determine the relaxations of the local environments around the dopants. Our findings suggested that upon the substitution of Zn by Mn or Cu ions, there is a shortening of the Cu–S bonds by 0.08 Å, whereas the Mn–S bonds exhibited lengthening by 0.07 Å. These experimental results were further confirmed by first-principles density functional theory calculations, which explained the increase in the Mn–S bond lengths due to the high-spin state of Mn2+ ions. Full article
(This article belongs to the Special Issue Wide Bandgap Semiconductor Materials and Devices)
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8 pages, 3111 KB  
Communication
An Integrated Single-Beam Three-Axis High-Sensitivity Magnetometer
by Shengran Su, Zhenyuan Xu, Xiang He, Chanling Yin, Miao Kong, Xuyuan Zhang, Yi Ruan, Kan Li and Qiang Lin
Sensors 2023, 23(6), 3148; https://doi.org/10.3390/s23063148 - 15 Mar 2023
Cited by 15 | Viewed by 3988
Abstract
Three-axis atomic magnetometers have great advantages for interpreting information conveyed by magnetic fields. Here, we demonstrate a compact construction of a three-axis vector atomic magnetometer. The magnetometer is operated with a single laser beam and with a specially designed triangular 87Rb vapor [...] Read more.
Three-axis atomic magnetometers have great advantages for interpreting information conveyed by magnetic fields. Here, we demonstrate a compact construction of a three-axis vector atomic magnetometer. The magnetometer is operated with a single laser beam and with a specially designed triangular 87Rb vapor cell (side length is 5 mm). The ability of three-axis measurement is realized by reflecting the light beam in the cell chamber under high pressure, so that the atoms before and after reflection are polarized along two different directions. It achieves a sensitivity of 40 fT/Hz in x-axis, 20 fT/Hz in y-axis, and 30 fT/Hz in z-axis under spin-exchange relaxation-free regime. The crosstalk effect between different axes is proven to be little in this configuration. The sensor configuration here is expected to form further values, especially for vector biomagnetism measurement, clinical diagnosis, and field source reconstruction. Full article
(This article belongs to the Special Issue Quantum Sensors and Quantum Sensing)
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9 pages, 1562 KB  
Article
Effect of Cu Intercalation Layer on the Enhancement of Spin-to-Charge Conversion in Py/Cu/Bi2Se3
by Shu Hsuan Su, Cheong-Wei Chong, Jung-Chuan Lee, Yi-Chun Chen, Vyacheslav Viktorovich Marchenkov and Jung-Chun Andrew Huang
Nanomaterials 2022, 12(20), 3687; https://doi.org/10.3390/nano12203687 - 20 Oct 2022
Cited by 5 | Viewed by 2724
Abstract
The spin-to-charge conversion in Permalloy (Py)/Cu/Bi2Se3 is tunable by changing the Cu layer thickness. The conversion rate was studied using the spin pumping technique. The inverse Edelstein effect (IEE) length λIEE is found to increase up to ~2.7 nm [...] Read more.
The spin-to-charge conversion in Permalloy (Py)/Cu/Bi2Se3 is tunable by changing the Cu layer thickness. The conversion rate was studied using the spin pumping technique. The inverse Edelstein effect (IEE) length λIEE is found to increase up to ~2.7 nm when a 7 nm Cu layer is introduced. Interestingly, the maximized λIEE is obtained when the effective spin-mixing conductance (and thus Js) is decreased due to Cu insertion. The monotonic increase in λIEE with decreasing Js suggests that the IEE relaxation time (τ) is enhanced due to the additional tunnelling barrier (Cu layer) that limits the interfacial transmission rate. The results demonstrate the importance of interface engineering in the magnetic heterostructure of Py/topological insulators (TIs), the key factor in optimizing spin-to-charge conversion efficiency. Full article
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12 pages, 636 KB  
Article
Modeling of Spin Transport in Hybrid Magnetic Tunnel Junctions for Magnetic Recording Applications
by Debajit Deb and Bikram Kishore Mahajan
Crystals 2022, 12(10), 1411; https://doi.org/10.3390/cryst12101411 - 6 Oct 2022
Cited by 7 | Viewed by 2732
Abstract
We have demonstrated modeling of phonon and defect-induced spin relaxation length (LS) in Fe3O4 and organic semiconductor (OSC) Alq3. LS of Alq3 decreases with enhanced disorder and film thickness at a low film width [...] Read more.
We have demonstrated modeling of phonon and defect-induced spin relaxation length (LS) in Fe3O4 and organic semiconductor (OSC) Alq3. LS of Alq3 decreases with enhanced disorder and film thickness at a low film width regime. Exponential change of LS at low width regime is found for Alq3 which is, however, absent for Fe3O4 indicating comparable spin-dependent scattering and LS in Fe3O4. LS also decreases with spin-flip probability both for Alq3 and Fe3O4. Voltage-dependent tunnel magnetoresistance (TMR) response in Fe3O4/Alq3/Co and La0.7Sr0.3MnO3 (LSMO)/Alq3/Co hybrid magnetic tunnel junction (MTJ) devices has been attributed to modified spin filter effect across magnetic/OSC junction at high bias regime. TMR reduction with Alq3 thickness for Fe3O4 device has been attributed to spin relaxation at the organic spacer layer. A low bias peak from differential TMR indicates spin-polarized injection for both MTJ devices. Enhanced in-plane spin transfer torque for both MTJ is associated with modified spin filtering at magnetic/OSC junctions. Lower TMR signal for LSMO device indicates reduced tunneling and enhanced carrier injection across the OSC, which is also supported by the band structure profile. The TMR response observed from simulation results matches well with previously reported experimental results. Higher TMR response for Fe3O4 device indicates the possibility of device employment in room temperature magnetic recording applications. Full article
(This article belongs to the Special Issue Magnetic and Magnetoelectric Materials and Devices)
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10 pages, 2137 KB  
Article
Electric-Field Control of Spin Diffusion Length and Electric-Assisted D’yakonov–Perel’ Mechanism in Ultrathin Heavy Metal and Ferromagnetic Insulator Heterostructure
by Shijie Xu, Bingqian Dai, Houyi Cheng, Lixuan Tai, Lili Lang, Yadong Sun, Zhong Shi, Kang L. Wang and Weisheng Zhao
Materials 2022, 15(18), 6368; https://doi.org/10.3390/ma15186368 - 14 Sep 2022
Cited by 2 | Viewed by 3589
Abstract
Electric-field control of spin dynamics is significant for spintronic device applications. Thus far, effectively electric-field control of magnetic order, magnetic damping factor and spin–orbit torque (SOT) has been studied in magnetic materials, but the electric field control of spin relaxation still remains unexplored. [...] Read more.
Electric-field control of spin dynamics is significant for spintronic device applications. Thus far, effectively electric-field control of magnetic order, magnetic damping factor and spin–orbit torque (SOT) has been studied in magnetic materials, but the electric field control of spin relaxation still remains unexplored. Here, we use ionic liquid gating to control spin-related property in the ultra-thin (4 nm) heavy metal (HM) platinum (Pt) and ferromagnetic insulator (FMI) yttrium iron garnet (Y3Fe5O12, YIG) heterostructure. It is found that the anomalous Hall effect (AHE), spin relaxation time and spin diffusion length can be effectively controlled by the electric field. The anomalous Hall resistance is almost twice as large as at 0 voltage after applying a small voltage of 5.5 V. The spin relaxation time can vary by more than 50 percent with the electric field, from 41.6 to 64.5 fs. In addition, spin relaxation time at different gate voltage follows the reciprocal law of the electron momentum scattering time, which indicates that the D’yakonov–Perel’ mechanism is dominant in the Pt/YIG system. Furthermore, the spin diffusion length can be effectively controlled by an ionic gate, which can be well explained by voltage-modulated interfacial spin scattering. These results help us to improve the interface spin transport properties in magnetic materials, with great contributions to the exploration of new physical mechanisms and spintronics device. Full article
(This article belongs to the Special Issue Recent Advances in Functional Magnetic Nanomaterials)
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11 pages, 3388 KB  
Article
Characterization on Lead-Free Hybrid Perovskite [NH3(CH2)5NH3]CuCl4: Thermodynamic Properties and Molecular Dynamics
by Ae Ran Lim and Sang Hyeon Park
Molecules 2022, 27(14), 4546; https://doi.org/10.3390/molecules27144546 - 16 Jul 2022
Cited by 6 | Viewed by 2614
Abstract
It is essential to develop novel zero- and two-dimensional hybrid perovskites to facilitate the development of eco-friendly solar cells. In this study, we investigated the structure and dynamics of [NH3(CH2)5NH3]CuCl4 via various characterization techniques. [...] Read more.
It is essential to develop novel zero- and two-dimensional hybrid perovskites to facilitate the development of eco-friendly solar cells. In this study, we investigated the structure and dynamics of [NH3(CH2)5NH3]CuCl4 via various characterization techniques. Nuclear magnetic resonance (NMR) results indicated that the crystallographic environments of 1H in NH3 and 13C on C3, located close to NH3 at both ends of the cation, were changed, indicating a large structural change of CuCl6 connected to N–H···Cl. The thermal properties and structural dynamics of the [NH3(CH2)nNH3] cation in [NH3(CH2)nNH3]CuCl4 (n = 2, 3, 4, and 5) crystals were compared using thermogravimetric analysis (TGA) and NMR results for the methylene chain. The 1H and 13C spin-lattice relaxation times (T) exhibited similar trends upon the variation of the methylene chain length, with n = 2 exhibiting shorter T values than n = 3, 4, and 5. The difference in T values was related to the length of the cation, and the shorter chain length (n = 2) exhibited a shorter T owing to the one closest to the paramagnetic Cu2+ ions. Full article
(This article belongs to the Section Physical Chemistry)
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14 pages, 4856 KB  
Article
Relative Cation-Anion Diffusion in Alkyltriethylammonium-Based Ionic Liquids
by Danuta Kruk, Elżbieta Masiewicz, Karol Kołodziejski, Roksana Markiewicz and Stefan Jurga
Int. J. Mol. Sci. 2022, 23(11), 5994; https://doi.org/10.3390/ijms23115994 - 26 May 2022
Cited by 10 | Viewed by 2384
Abstract
19F Nuclear Magnetic Resonance spin-lattice relaxation experiments have been performed for a series of ionic liquids including the same anion, bis(trifluoromethanesulfonyl)imide, and cations with alkyl chains of different lengths: triethylhexylammonium, triethyloctylammonium, decyltriethylammonium, dodecyltriethylammonium, decyltriethylammonium, and hexadecyltriethylammonium. The experiments have been carried [...] Read more.
19F Nuclear Magnetic Resonance spin-lattice relaxation experiments have been performed for a series of ionic liquids including the same anion, bis(trifluoromethanesulfonyl)imide, and cations with alkyl chains of different lengths: triethylhexylammonium, triethyloctylammonium, decyltriethylammonium, dodecyltriethylammonium, decyltriethylammonium, and hexadecyltriethylammonium. The experiments have been carried out in a frequency range of 10 kHz to 10 MHz versus temperature. A thorough analysis of the relaxation data has led to the determination of the cation–anion as a relative translation diffusion coefficient. The diffusion coefficients have been compared with the corresponding cation–cation and anion–anion diffusion coefficients, revealing a correlation in the relative translation movement of the anion and the triethylhexylammonium, triethyloctylammonium, decyltriethylammonium, and dodecyltriethylammonium cations, whereas the relative translation diffusion between the anion and the cations with the longer alkyl chains, decyltriethylammonium and hexadecyltriethylammonium, remains rather uncorrelated (correlated to a much lesser extent). Full article
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17 pages, 6929 KB  
Article
Mechanical Behavior of Fe- and Co-Based Amorphous Alloys after Thermal Action
by Inga Permyakova and Alex Glezer
Metals 2022, 12(2), 297; https://doi.org/10.3390/met12020297 - 9 Feb 2022
Cited by 9 | Viewed by 4135
Abstract
The effect of heat treatment on the structure and mechanical properties of Co-Fe-Cr-Si-B/Fe-Cr-B/Fe-Ni-B amorphous alloys has been studied systematically. Melt-quenching (spinning method) was used for production of investigated amorphous alloys. The transmission electron microscopy (TEM) was used to study the structure transformations. The [...] Read more.
The effect of heat treatment on the structure and mechanical properties of Co-Fe-Cr-Si-B/Fe-Cr-B/Fe-Ni-B amorphous alloys has been studied systematically. Melt-quenching (spinning method) was used for production of investigated amorphous alloys. The transmission electron microscopy (TEM) was used to study the structure transformations. The effect of temperature on deformation behavior (plasticity, microhardness, crack resistance, and the density and average length of shear bands) of the amorphous alloys was studied by bending and microindentation. It is shown that the ductile–brittle transition, which occurs at the stage of structure relaxation in amorphous alloys, is caused by two factors: a decrease in the susceptibility of the amorphous matrix to plastic flow and an abrupt decrease in the resistance to the development of quasibrittle cracks. It is established that the transition to a two-phase amorphous–nanocrystalline state upon annealing leads to substantial strengthening of the alloys and a partial recovery of their plasticity. It is proved that the strengthening of amorphous alloys at the initial stages of crystallization can be initiated by the difference in the elastic moduli of the amorphous matrix and the precipitated nanocrystals, as well as by the specific features of the interaction between nanocrystalline phase particles and shear bands propagating under external actions. It is established that the phenomenon of plasticization in amorphous alloys (the crack resistance can increase after annealing in a certain temperature range) is due to the effective retardation of cracks on nanoparticles. Full article
(This article belongs to the Special Issue Research on Metallic Glasses)
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13 pages, 2349 KB  
Article
Relationship between Translational and Rotational Dynamics of Alkyltriethylammonium-Based Ionic Liquids
by Danuta Kruk, Elzbieta Masiewicz, Sylwia Lotarska, Roksana Markiewicz and Stefan Jurga
Int. J. Mol. Sci. 2022, 23(3), 1688; https://doi.org/10.3390/ijms23031688 - 1 Feb 2022
Cited by 13 | Viewed by 2639
Abstract
1H spin-lattice relaxation experiments have been performed for a series of ionic liquids including bis(trifluoromethanesulfonyl)imide anion and cations of a varying alkyl chain length: triethylhexylammonium, triethyloctylammonium, decyltriethylammonium, dodecyltriethylammonium, triethyltetradecylammonium, and hexadecyltriethylammonium. The relaxation studies were carried out in abroad frequency range covering [...] Read more.
1H spin-lattice relaxation experiments have been performed for a series of ionic liquids including bis(trifluoromethanesulfonyl)imide anion and cations of a varying alkyl chain length: triethylhexylammonium, triethyloctylammonium, decyltriethylammonium, dodecyltriethylammonium, triethyltetradecylammonium, and hexadecyltriethylammonium. The relaxation studies were carried out in abroad frequency range covering three orders of magnitude, from 10 kHz to 10 MHz, versus temperature. On the basis of a thorough, quantitative analysis of this reach data set, parameters characterizing the relative, cation-cation, translation diffusion (relative diffusion coefficients and translational correlation times), and rotational motion of the cation (rotational correlation times) were determined. Relationships between these quantities and their dependence on the alkyl chain length were discussed in comparison to analogous properties of molecular liquids. It was shown, among other findings, that the ratio between the translational and rotational correlation times is smaller than for molecular liquids and considerably dependent on temperature. Moreover, a comparison of relative and self-diffusion coefficients indicate correlated translational dynamics of the cations. Full article
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12 pages, 2741 KB  
Article
Internal Dynamics of Ionic Liquids over a Broad Temperature Range—The Role of the Cation Structure
by Danuta Kruk, Mariusz Jancelewicz, Adam Klimaszyk, Roksana Markiewicz, Zbigniew Fojud and Stefan Jurga
Materials 2022, 15(1), 216; https://doi.org/10.3390/ma15010216 - 28 Dec 2021
Cited by 8 | Viewed by 2309
Abstract
1H and 19F spin-lattice relaxation experiments have been performed for a series of ionic liquids sharing the same anion: bis(trifluoromethanesulfonyl)imide but including cations of different alkyl chain lengths: butyltriethylammonium, triethyloctylammonium, dodecyltriethylammo-nium and hexadecyltriethylammonium. The studies have been carried out in the [...] Read more.
1H and 19F spin-lattice relaxation experiments have been performed for a series of ionic liquids sharing the same anion: bis(trifluoromethanesulfonyl)imide but including cations of different alkyl chain lengths: butyltriethylammonium, triethyloctylammonium, dodecyltriethylammo-nium and hexadecyltriethylammonium. The studies have been carried out in the temperature range from 383 to 108 K at the resonance frequency of 200 MHz (for 1H). A quantitative analysis of the relaxation data has revealed two dynamical processes for both kinds of ions. The dynamics have been successfully modeled in terms of the Arrhenius law. The timescales of the dynamical processes and their temperature evolution have been discussed in detail, depending on the structure of the cation. Full article
(This article belongs to the Special Issue The Wonderful World of Ionic Liquids and Deep Eutectic Solvents)
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24 pages, 6552 KB  
Article
Elastic Modeling of Two-Step Transitions in Sterically Frustrated 1D Binuclear Spin-Crossover Chains
by Rachid Traiche, Hassane Oubouchou and Kamel Boukheddaden
Symmetry 2021, 13(10), 1836; https://doi.org/10.3390/sym13101836 - 1 Oct 2021
Cited by 7 | Viewed by 2840
Abstract
Among the large family of spin-crossover materials, binuclear systems play an important role due to their specific molecular configurations, allowing the presence of multi-step transitions and elastic frustration. Although this issue benefited from a significant number of spin-based theories, there is almost no [...] Read more.
Among the large family of spin-crossover materials, binuclear systems play an important role due to their specific molecular configurations, allowing the presence of multi-step transitions and elastic frustration. Although this issue benefited from a significant number of spin-based theories, there is almost no elastic description of the spin transition phenomenon in binuclear systems. To overcome this deficiency, in this work we develop the first elastic modeling of thermal properties of binuclear spin-crossover solids. At this end, we investigated a finite spin-crossover open chain constituted of elastically coupled binuclear (A = B) blocks, A=BA=BA=B, in which the considered equivalent A and B sites may occupy two configurations, namely low-spin (LS) and high-spin (HS) states. The sites of the binuclear unit interact via an intramolecular spring and couple to the neighboring binuclear units via other springs. The model also includes the change of length inside and between the binuclear units subsequent to the spin state changes. When injecting an elastic frustration inside the binuclear unit in the LS state, competing interactions between the intra- and the inter-binuclear couplings emerge. The latter shows that according to the intra- and inter-binuclear elastic constants and the strength of the frustration, multi-step transitions are derived, for which a specific self-organization of type (HS = HS)-(LS-LS)-(HS = HS)⋯ is revealed and discussed. Finally, we have also studied the relaxation of the metastable photoinduced HS states at low temperature, in which two relaxation regimes with transient self-organized states were identified when monitoring the elastic frustration rate or the ratio of intra- and intermolecular elastic interactions. These behaviors are reminiscent of the thermal dependence of the order parameters of the system. The present model opens several possibilities of extensions of elastic frustrations acting in polynuclear spin-crossover systems, which may lead to other types of spin-state self-organizations and relaxation dynamics. Full article
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13 pages, 3901 KB  
Article
Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls
by Shih-Yang Lin, Sheng-Lin Chang, Cheng-Ru Chiang, Wei-Bang Li, Hsin-Yi Liu and Ming-Fa Lin
Nanomaterials 2021, 11(6), 1372; https://doi.org/10.3390/nano11061372 - 22 May 2021
Cited by 5 | Viewed by 3033
Abstract
How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical strains, and the magnetic configurations. [...] Read more.
How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical strains, and the magnetic configurations. The complex mechanisms can induce unusual essential properties, e.g., the optimal structures, magnetism, band gaps and energy dispersions. To reach a stable spiral profile, the requirements on the critical nanoribbon width and overlapping length will be thoroughly explored by evaluating the width-dependent scrolling energies. A comparison of formation energy between armchair and zigzag nanoscrolls is useful in understanding the experimental characterizations. The spin-up and spin-down distributions near the zigzag edges are examined for their magnetic environments. This accounts for the conservation or destruction of spin degeneracy. The various curved surfaces on a relaxed nanoscroll will create complicated multi-orbital hybridizations so that the low-lying energy dispersions and energy gaps are expected to be very sensitive to ribbon width, especially for those of armchair systems. Finally, the planar, curved, folded, and scrolled graphene nanoribbons are compared with one another to illustrate the geometry-induced diversity. Full article
(This article belongs to the Special Issue Graphene for Electronics)
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