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101.
Inside Back Cover: Weak Ligand‐Field Effect from Ancillary Ligands on Enhancing Single‐Ion Magnet Performance (Chem. Eur. J. 36/2016) 下载免费PDF全文
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本文采用纯化的海泡石作为硅源,在不需要模板和煅烧工艺的条件下,制备出了石英相的硅纳米管(SNTs),并对获得样品进行了XRD、FTIR和SEM等表征.制得的SNTs具有40~50 nm外径,管腔直径为10~15 nm,长度为20~100 μm.此外,研究了SNTs对于Pb2+的吸附行为.结果表明,Pb2+吸附量随初始Pb2+浓度,吸附时间,温度和溶液pH值(<5)增加而增加.在溶液pH为5时,SNTs对于Pb2+的吸附平衡的吸附焓(ΔH)和熵变(ΔS)分别为6.28 kJ/mol和69.8 J/mol· K. 相似文献
104.
ABSTRACT The compressibility and effect of pressure on the vibrations of merrillite, Ca9NaMg(PO4)7, were studied by using diamond anvil cell at room temperature combined with in-situ synchrotron X-ray diffraction and Raman spectroscopy up to about 18 and 15?GPa, respectively. The pressure-volume data was fitted by a third-order Birch–Murnaghan equation of state to determine the isothermal bulk modulus as K0 ?=?87.2(32) GPa with pressure derivative K0′?=?3.2(4). If K0′?=?4, the isothermal bulk modulus was obtained as 81.6(10) GPa. The axial compressibility was estimated and an axial elastic anisotropy exists since a-axis is less compressible than the c-axis. The Raman frequencies of all observed modes for merrillite continuously increase with pressure, and the pressure dependences of stretching modes (v 3 and v 1) are larger than those of the bending modes (v 4 and v 2) and external modes. The isothermal mode Grüneisen parameters and intrinsic anharmonicity of merrillite were also calculated. 相似文献
105.
The complex-scaled Green's function(CGF)method is employed to explore the single-proton resonance in 15F.Special attention is paid to the first excited resonant state 5/2+,which has been widely studied in both theory and experiments.However,past studies generally overestimated the width of the 5/2+state.The predicted energy and width of the first excited resonant state 5/2+by the CGF method are both in good agreement with the experimental value and close to Fortune's new estimation.Furthermore,the influence of the potential parameters and quadruple deformation effects on the resonant states are investigated in detail,which is helpful to the study of the shell structure evolution. 相似文献
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采用原位共生长化学气相沉积法,以Co3O4、MoO3、Se粉末为前驱物,710℃下在SiO2衬底上生长掺钴MoSe2纳米薄片,分析讨论氢气含量对其生长及调节机理的影响.表面形貌分析表明,氢气的引入促进了成核所需的氧硒金属化合物以及横向生长中需要的CoMoSe化合物分子的生成;AFM(Atomic Force Microscope)结果表明氢气有利于生长单层二维超薄掺钴MoSe2.随着Co3O4前驱物用量的增加,样品的拉曼和PL(Photoluminescence)谱图分别表现出红移和蓝移现象,带隙实现从1.52—1.57 eV的调制.XPS(X-ray photoelectron spectroscopy)结果分析得到Co的元素组分比为4.4%.通过SQUID-VSM(Superconducting QUantum Interference Device)和器件电学测试分析了样品的磁电特性,结果表明Co掺入后MoSe2由抗磁性变为软磁性;背栅FETs器件的阈值电压比纯MoSe2向正向偏移5 V且关态电流更低;为超薄二维材料磁电特性研究及应用拓展提供了基础探索. 相似文献
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Nonlinear Dynamics - Theoretical studies suggest that dispersion and repulsion are two important interactions that occur within non-polar particles. Enlightened by this, we propose a simple model... 相似文献
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Meccanica - In this work, we have developed a systematic computational methodology to directly simulate the ductile fracture of ship hull structure during ship stranding based on the meshfree... 相似文献
110.
Georgia Ivanova Nadezhda Bozova Nikolay Petkov Dr. Cunbin An Dr. Benlin Hu Monika Mutovska Konstantin Konstantinov Dr. Yulian Zagranyarski Dr. Vladimira Videva Adelina Yordanova Prof. Martin Baumgarten Prof. Anela Ivanova 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(16):e202104411
Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively. 相似文献