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利用高分辨同步辐射衍射研究氨苄青霉素三水合物的电荷密度分布:密度泛函理论和多极模型之间的相关性
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作者 c. anzline S. lsrael +2 位作者 R. Niranjana Devi R. A. J, R.Sheeba P. Richard Rajkumar 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第1期50-62,I0001,共14页
实验研究了氨苄青霉素三水合物的电荷密度分布,并与用密度泛函理论的量子计算结果进行比较.计算了电荷导出性质,Mulliken原子电荷,偶极矩和分子静电势.另外用多极分析对实验总体参数的进行细化.用多极处理获得的结构因子构建了傅... 实验研究了氨苄青霉素三水合物的电荷密度分布,并与用密度泛函理论的量子计算结果进行比较.计算了电荷导出性质,Mulliken原子电荷,偶极矩和分子静电势.另外用多极分析对实验总体参数的进行细化.用多极处理获得的结构因子构建了傅立叶图.同时讨论电荷分布的拓扑性质,分析了(3,-1)临界点的特性. 展开更多
关键词 电荷密度 多极分析 密度泛函堙论 亲电指数
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Experimental charge density distribution and its correlation to structural and optical properties of Sm^3+ doped Nd2O3 nanophosphors 被引量:2
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作者 Morris Marieli Antoinette S. Israel +5 位作者 G. Sathya Arlin Jose Amali John L. Berchmans K. Sujatha c. anzline R. Niranjana Devi 《Journal of Rare Earths》 SCIE EI CAS CSCD 2017年第11期1102-1114,共13页
Pure and Smdoped NdOnanophosphors were synthesized using modified Pechini method. The phase formation with symmetry of the sample is confirmed by the Rietveld refinement of the powder Xray diffraction(PXRD) data. The ... Pure and Smdoped NdOnanophosphors were synthesized using modified Pechini method. The phase formation with symmetry of the sample is confirmed by the Rietveld refinement of the powder Xray diffraction(PXRD) data. The surface morphology and the crystallite size were examined using scanning electron microscopy(SEM) and transmission electron microscopy(TEM) and the results confirmed that the synthesized particles are in nanosize. The energy-dispersive X-ray(EDX) analysis was done to confirm the purity of the sample. The optical properties of the sample were studied using ultraviolet-visible range(UV-Vis) spectroscopic analysis and photoluminescence studies. The calculated band gap of the synthesized NdOwas found to be higher than that of bulk NdO. The photoluminescence(PL) of the prepared samples reveals that doping with Sm3+ ion has influenced the optical properties. Quantitative investigation on charge density distribution was done by analysing the 3-dimensional and 2-dimensional charge density maps drawn along the bonding directions. The maximum entropy method(MEM)/Rietveld analysis was used for the first time to analyse the charge density in the chosen system. Charge density arrangement in the unit cell is correlated to the analysed photoluminescent(PL) properties. The spectral behaviour of the samples has been explained through charge ordering which are verified using experimental data obtained. The studies on these materials have shown that these nanophosphors will provide promising application for near-ultraviolet lightemitting diodes(n-UV-LEDs). 展开更多
关键词 Modified Pechini method PHOTOLUMINESCENCE MEM/Rietveld Charge density
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