共查询到16条相似文献,搜索用时 437 毫秒
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本文根据分子晶体的特征,应用空间群商群与点群同形原理,并配合结构分析方法,直接对RbC_H_5O_4晶体中的内振动模按不可约表示相容关系进行对称性分类。对振动光谱中出现的基频耦合和Fermi共振谱线,则按照分子中各功能团的空间相关位置和各基频直积表示的对称化进行分析确定。通过获得的三种同晶型晶体RAP,TAP和KAP喇曼散射谱的鉴别比较,从整个光谱中将晶格点阵振动外模式分离出来。 相似文献
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本文通过分析不同几何配置下的偏振拉曼光谱对非线性光学晶体的晶格振动模式进行了研究. 首先根据因子群分析,将晶体的振动模按晶体对称群的不可约表示进行分类,其次测量了晶体在10–1600 cm-1范围内,不同几何配置下的偏振拉曼光谱,并在此基础上指认了晶体的晶格振动模式. 300 cm-1以下的振动峰,归结为晶体的外振动,来自[BiO6],[ZnO4],[BO4]和[BO3]原子基团的平动和转动;300cm-1以上为晶体的内振动,主要与Bi-O,和Zn-O键振动有关. 晶体拉曼光谱中最高振动频率达到1407 cm-1,被指认为[BO3]三角形中B-O键的伸缩振动,体现了[BO3]基团中高的电子非局域化程度.
关键词:
2ZnOB2O6单晶')" href="#">Bi2ZnOB2O6单晶
偏振拉曼光谱
振动模式 相似文献
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通过偏振拉曼光谱和第一性原理计算对非线性光学晶体BaBPO5的 晶格振动模式进行了研究. 实验得到了不同几何配置下、在100–1600 cm-1范围内的晶体偏振拉曼光 谱与傅里叶变换红外吸收谱, 结合因子群分析方法研究了晶体的外振动与内振动模式特征. 分析表明拉曼振动主要来自于PO4四面体和BO4四面体的振动, 且PO4基团振动具有较强的拉曼与红外活性. 此外,根据第一性原理对晶体拉曼振动进行了数值模拟, 进一步明确了拉曼峰与晶体中原子振动的对应关系, 计算表明拉曼光谱中位于672 cm-1峰位来自晶体中B–O–P键的伸缩振动, 这是晶体中PO4四面体和BO4四面体共顶点连接的特征结构在光谱中的体现. 相似文献
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本文利用偏振拉曼光谱和第一性原理, 对磷酸二氢铵(NH4H2PO4, ADP)和不同氘含量磷酸二氢铵DADP晶体的晶格振动模式进行了研究. 实验测得了不同几何配置、200–4000 cm-1范围的偏振拉曼光谱, 分析在不同氘含量条件下921 cm-1和3000 cm-1附近拉曼峰的变化. 在ADP晶体中, 基于基本结构单元NH4+ 和H2PO4-基团的振动模, 用第一性原理进行了数值模拟, 进一步明确拉曼峰与晶体中原子振动的对应关系; 通过洛伦兹拟合不同氘含量DADP晶体的拉曼光谱中2000–2600 cm-1处各峰的变化讨论了DADP 晶体的氘化过程, 结果表明氘化顺序是先NH4+ 基团后H2PO4-基团, 研究结果为今后此类材料的生长和性能优化奠定了基础. 相似文献
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通过拉曼散射光谱,吸收光谱,荧光发射寿命和808 nm LD激发下的红外荧光光谱的实验测量,系统研究了Nd3+:SrMoO4晶体的自受激拉曼光谱性质.分析指认了拉曼散射光谱中各拉曼峰所对应的晶格振动模式,得出了其SRS活性最强的声子频率约为898 cm-1,对应于(MoO2-4)离子团的完全对称光学伸缩振动Ag模;通过J-O理论对晶体的吸收谱进行了全面的光谱参数计算,得出4F3/2→4I11/2跃迁的积分发射截面达0.57×10-18 cm2,自发辐射概率为141.06 s-1;同时,实验测得该跃迁的荧光发射寿命约为0.2 ms.最后,结合808 nm LD激发下的红外波段荧光光谱,论证了SrMoO4晶体中Nd3+离子1068 nm发射通过拉曼频移获得1180 nm一级斯托克斯激光发射的可能性,为Nd3+:SrMoO4晶体的自受激拉曼激光器研究提供了理论依据.
关键词:
3+离子')" href="#">d3+离子
4 晶体')" href="#">SrMoO4 晶体
自受激拉曼散射 相似文献
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测量了碱土金属正磷酸盐Ba3(PO4)2和Sr3(PO4)2常温及高温拉曼光谱, 对拉曼振动模式进行指认, 并分析了晶体拉曼振动光谱及晶体结构在高温下的变化. 在温度升高的过程中, 拉曼振动频率向低频移动且振动峰宽度展宽, 晶体中的P-O平均键长随温度升高而变长, 但O-P-O的键角并未发生变化. 晶体在900 ℃以下无结构相变发生.
关键词:
3(PO4)2和Sr3(PO4)2')" href="#">Ba3(PO4)2和Sr3(PO4)2
高温拉曼光谱
振动模式
高温结构 相似文献
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The lattice dynamics of quartz have been the subject of considerable experimental and theoretical study. The energies of phonon normal modes in the alpha-quartz crystal calculated by analyzing the change of forces on atoms with their displacements from their equilibrium positions in the hydrogen-passivated small cluster of H16Si7O6 in other viewpoint of crystal symmetry. The calculation is done by using the standard density functional theory with the exchange–correlation potential in the B3LYP Hamiltonian form in 6-311+G (2d) basis set. In order to simulate the actual situation of the crystal, we propose an idea to make the atom displacements in accordance with the direction of each actual lattice vibration in the crystal. The normal mode frequencies and the corresponding normal modes assignments were theoretically studied using the Gaussian 03 package. Finally, we obtain that the calculated normal mode frequencies with the B3LYP density functionals are generally consistent with the observed spectra. Results obtained from calculations basing on B3LYP have been reported. The final agreement between experiment and theory appears convincing. 相似文献
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Polarized micro-Raman spectra of a 0.65PbMg1/3Nb2/3O3-0.35PbTiO3 (0.65PMN-0.35PT) single crystal poled in the [001] direction are obtained in a wide frequency range (50-2000 cm-1) at different temperatures. The best fit to the Raman spectrum at 77 K is achieved using 17 Lorenzians to convolute into it, and this is proved to be a reasonable fit. According to the group theory and selection rules of overtone and combinational modes, apart from the seven Raman modes that are from first-order Raman scattering, the remaining ones are attributed to being from second-order Raman scattering. A comparison between the experimental results and theoretical predictions shows that they are in satisfactory agreement with each other. Our results indicate that at 77 K the sample belongs to the rhombohedral symmetry with the C3v5 (R3m) space group (Z=1). In our study, on heating, the 0.65PMN-0.35PT single crystal undergoes a rhombohedral to tetragonal to cubic phase transition sequence. The two phase transitions occur at 340 and 440 K, which correspond to the disappearance of the soft mode near 106 cm-1 recorded in VV polarization and the vanishing of the band around 780 cm-1 in VH polarization, respectively. 相似文献
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The polarised i.r. reflectivity spectra of single crystals of the non-linear chalcopyrite materials ZnGeP2 and CdGeP2 have been measured over the spectral range 40–700 cm?1. Analysis of the spectra using classical dispersion theory and the Kramers-Krönig technique has yielded, in each material, five modes with frequencies between 80 and 385 cm?1 with the polarisation perpendicular to the optic axis. Parallel to the optic axis, two modes have been observed with frequencies between 300 and 400 cm?1. The phonon dispersion curves of the isoelectronic analogue GaP have been used, together with a group theoretical analysis, to assign specific atomic displacements to the observed modes. 相似文献
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W.K. Unger D. Karecki B.P. Clayman J.C. Irwin H. Pink 《Solid State Communications》1979,29(3):149-151
The Raman and far-infrared spectra of the layer structure compound NaCrS2 have been investigated. Two Raman active modes have been identified and their observed symmetries are in accord with the Rm space group symmetry of NaCrS2. Three of the four predicted infrared active modes have been observed. One of the infrared modes appears as a strong reststrahlen band indicating that the bonding in NaCrS2 is partially ionic. 相似文献
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Outstanding permanent magnet properties have recently been reported to occur in ternary compound Nd-Fe-B1. The tetragonal crystallographic structure of this compound Nd2Fe14B is determined (space group P42/mnm). This structure is related to the hexagonal CaCu5-type structure which is the fundamental basis for the crystal structure of many rare earth-transition metal compounds. 相似文献