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排序方式: 共有4593条查询结果,搜索用时 15 毫秒
1.
二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti2N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti2N-Sc、Ti2N-Zr体系磁矩增大;此外,Ti2N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。 相似文献
2.
Johannes Wittmann 《Mathematische Nachrichten》2019,292(7):1627-1635
Let M be a closed spin manifold and let N be a closed manifold. For maps and Riemannian metrics g on M and h on N, we consider the Dirac operator of the twisted Dirac bundle . To this Dirac operator one can associate an index in . If M is 2‐dimensional, one gets a lower bound for the dimension of the kernel of out of this index. We investigate the question whether this lower bound is obtained for generic tupels . 相似文献
3.
利用第一性原理对Li原子掺杂C28的分子器件的热自旋输运性质进行了计算。在不同的温度场下,上下自旋分别为Li原子掺杂C28的分子器件中的空穴和电子提供了输运通道,在MJ1和MJ3分子器件中,热自旋电流随着温度增加而增大,但在MJ2分子器件中,热自旋电流先增大再减小。三种分子器件都出现了自旋塞贝克效应,MJ2还出现了负微分电阻现象,利用费米-狄拉克分布和自旋输运谱对其物理机理进行了解释。根据Li掺杂C28的单分子器件的热自旋输运性质,可设计新的自旋纳米器件。 相似文献
4.
钙钛矿稀土正铁氧体RFeO3具有丰富的磁性,这主要源于4f电子层的稀土离子和3d电子层的铁离子之间复杂的相互作用。磁化跃迁作为RFeO3体系中的重要现象,是指体系中的稀土离子磁矩和铁离子磁矩在特定的磁场和温度下发生180°旋转,宏观表现为磁热曲线中磁化强度发生断崖式变化。本文综述了不同化合物RFeO3的两种磁化跃迁现象,第一类磁化跃迁通常具有补偿点,FR与FFe的排列耦合方向不变,第二类磁化跃迁则相反,且两类磁化跃迁出现的温区受外加磁场的调控。 相似文献
5.
Hydrodynamic cavitation (HC) and Fe(II) are advanced oxidation processes, in which pentachlorophenol (PCP) is treated by the redox method of activating persulfate (PS). The kinetics and mechanism of the HC and Fe(II) activation of PS were examined in aqueous solution using an electron spin resonance (ESR) spin trapping technique and radical trapping with pure compounds. The optimum ratio of Fe(II)/PS was 1:2, and the hydroxyl radical (HO) and sulfate radical (SO4−) generation rate were 5.56 mM h−1 and 8.62 μM h−1, respectively. The generation rate and Rct of HO and SO4− at pH 3 and 50 °C in the Fe(II)/PS/HC system are 7584.6 μM h−1, 0.013 and 24.02 μM h−1, 3.95, respectively. The number of radicals was reduced as the pH increased, and it increased with increasing temperature. The PCP reaction rate constants was 4.39 × 10−2 min−1 at pH 3 and 50 °C. The activation energy was 10.68 kJ mol−1. In addition, the mechanism of PCP treatment in the Fe(II)/PS/HC system was a redox reaction, and the HO−/SO4− contribution was 81.1 and 18.9%, respectively. In this study, we first examined PCP oxidation through HO and SO4− quantification using only the Fe(II)/PS/HC process. Furthermore, the results provide the foundation for activation of PS by HC and Fe(II), but also provide a data basis for similar organic treatments other than PCP. 相似文献
6.
7.
Effects of silica nanoparticle addition on polymer semiconductor wettability and carrier mobility in solution‐processable organic transistors on hydrophobic substrates 下载免费PDF全文
Takashi Nagase Masashi Yoshikawa Saori Yamazaki Takashi Kobayashi Yoshiki Michiwaki Seiji Watase Mitsuru Watanabe Kimihiro Matsukawa Hiroyoshi Naito 《Journal of Polymer Science.Polymer Physics》2016,54(4):509-516
The effects of the addition of silica nanoparticles (SNPs) on wettability of regioregular poly(3‐hexylthiophene) (P3HT) organic semiconductor solutions on hydrophobic substrates and the carrier mobility in organic field‐effect transistors (OFETs) made of these films are investigated. The dewetting of films made from P3HT solutions on hydrophobic substrates modified with octadecyltrichlorosilane (ODTS) is markedly suppressed after the addition of SNPs with phenyl surfactants. This enables us to fabricate continuous P3HT/SNPs films with high crystallinity by the conventional spin‐coating technique, leading to higher mobility compared with P3HT FETs fabricated on non‐modified substrates. Moreover, the addition of SNPs with larger diameters compensates for the degradation of mobility associated with the increase in the concentration of SNPs. Solution‐processed P3HT/SNPs FETs on ODTS‐modified substrates exhibit a field‐effect mobility of 1.3 × 10?2 cm2 V?1 s?1, which is almost comparable to that of P3HT FETs without SNPs (2.1 × 10?2 cm2 V?1 s?1). © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 509–516 相似文献
8.
Ultrathin Co3S4 Nanosheets that Synergistically Engineer Spin States and Exposed Polyhedra that Promote Water Oxidation under Neutral Conditions 下载免费PDF全文
Youwen Liu Dr. Chong Xiao Mengjie Lyu Dr. Yue Lin Weizheng Cai Pengcheng Huang Prof. Wei Tong Prof. Youming Zou Prof. Yi Xie 《Angewandte Chemie (International ed. in English)》2015,54(38):11231-11235
Development of efficient and affordable electrocatalysts in neutral solutions is paramount importance for the renewable energy. Herein, we report that the oxygen evolution reaction (OER) performance of Co3S4 under neutral conditions can be enhanced by exposed octahedral planes and self‐adapted spin states in atomically thin nanosheets. A HAADF image clearly confirmed that the active octahedra with Jahn–Teller distortions were exposed exclusively. Most importantly, in the atomically thin nanosheets, the spin states of Co3+ in the octahedral self‐adapt from low‐spin to high‐spin states. As a result, the synergistic effect endow the Co3S4 nanosheets with superior OER performance, with exceptional low onset overpotentials of circa 0.31 V in neutral solutions, which is state‐of‐the‐art among inorganic non‐noble metal compounds. 相似文献
9.
Electronic Structure Modulation in an Exceptionally Stable Non‐Heme Nitrosyl Iron(II) Spin‐Crossover Complex 下载免费PDF全文
Lucía Piñeiro‐López Dr. Norma Ortega‐Villar Prof. Dr. M. Carmen Muñoz Dr. Gábor Molnár Dr. Jordi Cirera Prof. Dr. Rafael Moreno‐Esparza Prof. Dr. Víctor M. Ugalde‐Saldívar Dr. Azzedine Bousseksou Prof. Dr. Eliseo Ruiz Prof. Dr. José A. Real 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(36):12741-12751
The highly stable nitrosyl iron(II) mononuclear complex [Fe(bztpen)(NO)](PF6)2 (bztpen=N‐benzyl‐N,N′,N′‐tris(2‐pyridylmethyl)ethylenediamine) displays an S=1/2?S=3/2 spin crossover (SCO) behavior (T1/2=370 K, ΔH=12.48 kJ mol?1, ΔS=33 J K?1 mol?1) stemming from strong magnetic coupling between the NO radical (S=1/2) and thermally interconverted (S=0?S=2) ferrous spin states. The crystal structure of this robust complex has been investigated in the temperature range 120–420 K affording a detailed picture of how the electronic distribution of the t2g–eg orbitals modulates the structure of the {FeNO}7 bond, providing valuable magneto–structural and spectroscopic correlations and DFT analysis. 相似文献
10.
Fangping Zhou Zhao Zhao Ming Xu Prof. Ting Wang Huiru Yang Rong Wang Jiahui Wang Prof. Haibo Li Prof. Ming Feng 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(14):e202104157
Perovskite is a promising non-noble catalyst and has been widely investigated for the electrochemical oxygen evolution reaction (OER). However, there is still serious lack of valid approaches to further enhance their catalytic performance. Herein, we propose a spin state modulation strategy to improve the OER electrocatalytic activity of typical perovskite material of LaCoO3. Specifically, the electronic configuration transition was realized by a simple high temperature thermal reduction process. M-H hysteresis loop results reveal that the reduction treatment can produce more unpaired electrons in 3d orbit by promoting the electron transitions of Co from low spin state to high spin state, and thus lead to the increase of the spin polarization. Electrochemical measurements show that the catalytic performance of LaCoO3 is strongly dependent on its electronic configuration. With the optimized reduction treatment, the overpotential for the OER process in 0.5 M KOH electrolyte solution at 10 mA cm−2 current density was 396 mV, significantly lower than that of the original state. Furthermore, it can mediate efficient OER with an overpotential of 383 mV under an external magnetic field, which is attributed to the appropriate electron filling. Our results show that electron spin state regulation is a new way to boost the OER electrocatalytic activity. 相似文献