排序方式: 共有38条查询结果,搜索用时 15 毫秒
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采用基于密度泛函理论的第一性原理方法对CdnSen(1≤n≤12)团簇的几何结构进行优化,并对其能量、频率以及电子性质进行了模拟分析. 结果表明, 当n=1~3时,团簇的最低能量结构是平面结构, Cd-Se键长是影响硒化镉团簇总能量的重要因素;当n=4~12时,团簇的最低能量结构可以看成是由Cd2Se2和Cd3Se3团簇的最低能量结构连接而成的三维结构,而Se-Cd-Se键角是影响硒化镉团簇总能量的主要因素. 随着团簇尺寸的增大,转移的电荷逐渐增加,转移的电荷量有达到块体中电荷值的趋势. 团簇的总能量二阶有限差分,平均结合能以及最高已占据轨道和最低未占据轨道的能隙都显示团簇的幻数为n=3,6和9. 相似文献
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反胶束法合成氧化锌微晶及其荧光特性 总被引:1,自引:0,他引:1
0引言材料的结构(微结构)、尺寸和形貌等因素对其特性及其实际应用具有重要的影响。对无机材料特别是氧化物半导体进行结构控制的研究近年来引起了人们极大的关注。氧化锌作为一种宽带隙(3.2eV)半导体材料,可广泛应用于压电材料、气体传感器、橡胶添加剂和光学器件等领域,而且还因其在室温下可产生激射现象使其成为纳米光学材料研究领域中的一大热点[1 ̄6]。目前,除了传统的固相-气相(V S)反应外,用于氧化锌微晶的制备方法主要有共沉淀法[7]、多羟基化合物水解法[8]、有机金属气相沉积法[9 ̄12]和水热法[13]等。通过选择不同的制备方法和… 相似文献
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In this work, Ba(NO3)2 crystals with single crystal face were induced by using the the method of bio-mimetic mineralization and double LB films of behenic acid (BA) as the template. The crystals were characterized by Scanning Electron Microscope (SEM) and X-Ray Diffraction (XRD). The crystals were observed in regular square shape with uniform size about 5~8 μm by SEM, and they were found by XRD to grow along the (111) plane. From these experiments, we can conclude that the good selection of the (111) crystal face of Ba(NO3)2 is due to the electrostatic interactions , the match between this crystal face and the definite lattice structure of the LB films. 相似文献
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β-FeOOH纳米线的自排列及形成机理研究 总被引:1,自引:0,他引:1
通过无机铁(Ⅲ)盐的水解,在常温常压条件下制备了β-FeOOH纳米线,利用X射线粉末衍射仪(XRD)和透射电子显微镜(TEM)对其结构及形貌进行了表征. 结果表明,产物是结晶性良好的四方相β-FeOOH 纳米线,直径约 60 nm,长度为 4~5 μm,沿[001]方向生长. 根据实验结果讨论了β-FeOOH纳米线的生长机理. 而且,这些纳米线可以自发地垂直或平行地排列在一起,形成特殊的图案,这可能是由于纳米线之间的磁相互作用产生的. 相似文献
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纳米氧化锌的制备与发光性能的研究 总被引:5,自引:0,他引:5
Nanocrystalline ZnO Powders were prepared by sol-gel process from Zn(Ac)2·2H2O and 2-methoxyethanol solutions containing monoethanolamine. It was found that the photoluminescence (PL) spectra of samples (calcined at 250, 350 and 500 ℃, respectively) had two emission bands in UV region (at ~378 nm) and visible region (at ~502 nm) . The intensity of UV emission bands decreased with the increase of the calcination temperature, and the opposite was true for the visible emission band. TEM, TG-DTG, DTA, XRD, FTIR and surface photovoltage spectra (SPS) were used to investigate this competitive phenomenon. The results indicate that the adsorption of organies on the surface of nanoparticles is the key factor responsible for the relative PL intensity of the two emission bands. 相似文献
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