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国家自然科学基金(20831004)

作品数:8 被引量:5H指数:2
相关作者:金东日卢敏马亚娟孙钰李霞更多>>
相关机构:吉林省石油化工设计研究院吉林农业大学中国科学院更多>>
发文基金:国家自然科学基金国家重点基础研究发展计划中国科学院知识创新工程更多>>
相关领域:理学电气工程更多>>

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Ge@C_(82)结构及性质的理论研究
2012年
采用密度泛函理论方法,对Ge@C82的结构及性质进行计算研究.结果表明,由于包合Ge,C82碳笼平均键长增长,碳笼增大,而且Ge原子略微偏离碳笼中心.三重态的C2Ge@C82为能量最低结构.自然布居分析表明,C2C82与Ge之间未发生电子转移,可以用C2Ge@C82来表示它的结构.C2C82和C2Ge@C82的红外光谱计算结果显示,二者的主要区别为C2Ge@C82在1100~1200 cm-1区间的吸收峰变得更尖锐.
洪波金东日李蕴马亚娟卢敏李霞张好好孙钰
关键词:电子结构电子性质密度泛函理论
Structure and magnetic properties of new compounds CdYFeWO_7
2009年
The solid solutions of CdYFeWO7,which are cubic pyrochlores of the type A2B2O7,have been prepared and their structures were determined using Ab initio method.Rietveld refinement of the powder XRD data showed that CdYFeWO7 adopted cubic(Fd-3m) structure,while oxides crystallized in a defect-pyrochlore structure where both O(48f) and O'(8b) sites were partially occupied,and the frustrated cations sublattice precluded long range ordering of Fe/W in the pyrochlore structure.Charge distribution analysis also suggested incomplete occupation of different oxygen sites,thus the compound was non-stoichiometric,with the formula CdYFeW0.982O6.94.Magnetic measurements were carried out to find that Fe ions were in the high spin trivalent state.Curie Weiss paramagnetism down to~5 K and the characteristic superposition between FC and ZFC suggested spin liquid rather than spin glass state.
吕敏峰武志坚孟健
氧化物SrFeO_(3-δ)的可控制备与磁性(英文)
2012年
应用熔盐路线通过控制温度和时间成功合成了微立方和纳米片层形貌的SrFeO3-δ化合物。X射线衍射、场发射扫描电子显微镜、透射电子显微镜和能量色散X射线光谱(EDS)以及热重分析(TGA)结果表明,微立方形貌化合物SrFeO2.86为四方相,空间群I4/mmm,纳米片层形貌化合物SrFeO2.62是钙铁矿(空间群Ibma)和正交相(空间群Cmmm)的复合物。磁学性能研究表明,SrFeO3-δ形貌对其性能有明显地影响;自旋失挫的减少与铁磁相互作用的增加密切关联;尽管成分几乎相同,但是形貌上的各向异性导致了明显不同的磁学性能。
李俊杰郝险峰吕敏峰孟健
关键词:钙钛矿结构纳米熔盐法磁性
Improved Electrochemical Performance of Mg-doped ZnO Thin Film as Anode Material for Lithium Ion Batteries被引量:2
2009年
Zn1-xMgxO (x = 0, 0.18) thin films were fabricated on the copper substrates by radio-frequency magnetron sputtering using the high pure argon as a sputtering gas. The Zn1-xMgxO films were characterized by X-ray powder diffraction (XRD), scanning electron microscope (SEM) and galvanostatic tests. The electrochemical test showed an improved electrochemical performance of Zn0.82Mg0.18O thin film as an anode material for lithium ion batteries.
闫国丰方海升李广社李莉萍赵慧娟杨勇
关键词:ZNO薄膜射频磁控溅射电化学试验
Electrochemical Performance of Li_4Ti_5O_(12) Prepared by Different Methods被引量:1
2009年
A series of Li4Ti5O12 materials were prepared by three different methods: solvo- thermal, sol-gel, and solid-state reaction methods. Phase composition, morphology, and particle sizes of the samples were studied by powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electrochemical properties of the samples were investigated by charge-discharge tests. It is demonstrated that both sol-gel and solid-state reaction methods provided good control over the chemical composition and microstructure of the active material, in which sol-gel method yielded a fine Li4Ti5O12 spinel having an initial specific capacity of 146 mAh g-1 and low capacity fade during cycling. Comparatively, the solid-state method is simple and promising to prepare Li4Ti5O12 for commercial applications.
闫国峰李广社李莉萍方海升
关键词:LI4TI5O12粉末X射线衍射固态反应溶剂热法
Saucer-and Rod-like WO_3 3-D Microstructures:Synthesis,Characterization,and Optical Properties
2011年
Three-dimensional(3-D)saucer-and rod-like WO3 microstructures have been synthesized by a simple hydrothermal route using tartaric acid as the assistant agent.X-ray powder diffraction(XRD)patterns indicate that the as-prepared samples are the pure hexagonal phase WO3.The morphologies are characterized by scanning electron microscope(SEM)and are found to be highly sensitized to the reaction temperature.A probable formation mechanism of the WO3 microstructures from saucer-like at low temperatures to rod-like at high temperatures is proposed.The optical properties of the novel WO3 microstructures are studied by UV-vis diffuse reflectance spectroscopy(DRS).The mechanism of strong absorption at visible region and red shift of calcined sample is also discussed.
陈林颜廷江郑菁李莉萍
关键词:光学性质扫描电子显微镜WO3
Microstructural Characteristics of Hydrothermally Synthesized LiFePO_4 and Relevant Impacts on the Electrochemical Performance
2011年
Phospho-olivine LiFePO 4 has been prepared using a facile hydrothermal method by optimizing the reaction temperatures.Structural and morphological properties of the as-prepared LiFePO 4 powders are systematically characterized using X-ray diffraction (XRD),scanning electron microscopy (SEM),transmission electron microscopy (TEM),infrared spectra,UV-vis spectra,and M ssbauer spectroscopy.It is demonstrated that the samples prepared in the temperature range from 160 to 200 ℃ crystallize in a single phase of phospho-olivine structure.All particles are rod-like,showing dimensions of approximately 150~200 nm in width and 500~600 nm in length with a preferential growth direction of [001].Within the lattice of LiFePO 4 rods,Fe 2+ ions partially disorderly occupy the Li + sites,which increases the cell volume.The electrochemical performance of LiFePO 4 is investigated by charge/discharge experiments.It is found that LiFePO 4 rods prepared at 200 ℃ deliver a specific discharge capacity of 147 mAh g-1,which is apparently superior to those prepared at lower reaction temperatures like 160 and 180 ℃.This observation is explained in terms of the thinner surface noncrystalline layer and lower level of Fe 2+ disorderly occupying the Li + sites.
付正伟关翔锋李莉萍李广社郑菁
关键词:LIFEPO4橄榄石结构
La2-xBixCoMnO6(0~0.3)中A位掺杂诱导的B位有序及磁性研究
研究了Bi离子掺杂对La2CoMnO6双钙钛矿化合物晶体结构和磁性质的影响。X射线光电子能谱和Raman光谱的实验结果表明B位Co、Mn离子有序度随Bi离子掺杂量的增大而提高。同时饱和磁距的增大说明了掺杂可以有效地抑制磁...
白一甲夏燕杰韩琳武晓杰刘孝娟孟繁智王中长孟健
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Synthesis, Characterization, and Photocatalytic Activity of Bi_2O_3被引量:2
2009年
A series of Bi2O3 were prepared by a facile hydrothermal method using NaOH and ammonia as the mineralizers. The products were characterized by XRD, IR, UV-vis diffuse reflectance spectra, and photodegradation of Rhodamine B dye. Simply using NaOH to supply a strong base condition, single phase α-Bi2O3 was formed. When changing the amount of NaOH and ammonia, mixed phases of α-Bi2O3, (BiO)4CO3(OH)2 and Bi2O2CO3 were obtained. All samples were found to show photocatalytic activities towards the degradation of Rhodamine B dye under UV light irradiation, in which mixed phase samples showed higher activities than single phase α-Bi2O3 possibly owing to the synergistic effect of the mixed phases.
黄磊李莉萍颜廷江李广社
关键词:氧化铋光催化活性罗丹明BX射线衍射
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