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Atomic structure analysis of nanocrystalline boehmite AlO(OH)

机译:纳米晶勃姆石AlO(OH)的原子结构分析

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Nanocrystalline n-AlO(OH) (Disperal P2, Sasol) Was investigated by means of the atomic pair distribution function (PDF). The PDF is derived from powder diffraction data, and an ideally resolved PDF is obtained from a synchrotron source which provides a large maximal scattering vector length Q(max) > 300 nm(-1). Here, however, we were able to reveal atomic structure details of the similar to 4 nm particles from in-house diffraction data (Q(max) = 130 nm(-1)): PDF least-squares model refinements show that n-AlO(OH) is of the layered Boehmite structure type (oC16, Cmcm), but the structure is uniformly distorted in domains of similar to 2 nm within the nanoparticles. The hydrogen bonds between the layers are widened significantly by + 13 pm, accounting for the higher reactivity when compared to microcrystalline Boehmite. Our results from only one "nanocrystallographic" experiment are consistent with a trend that was found via the Rietveld technique on a series of AlO(OH) of different crystallite sizes (Bokhimi et al. J. Solid State Chem. 2001, 159, 32-40). In addition, the PDF contains information on structural distortion as a function of (coherence) domain size within the nanoparticles.
机译:利用原子对分布函数(PDF)研究了纳米晶体n-AlO(OH)(Disperal P2,Sasol)。 PDF是从粉末衍射数据得出的,而理想解析的PDF是从同步加速器源获得的,该同步加速器源提供了较大的最大散射矢量长度Q(max)> 300 nm(-1)。但是,在这里,我们能够从内部衍射数据(Q(max)= 130 nm(-1))揭示类似于4 nm粒子的原子结构细节:PDF最小二乘法模型细化表明n-AlO (OH)具有层状勃姆石结构类型(oC16,Cmcm),但该结构在纳米颗粒内的类似于2 nm的畴中均匀变形。层之间的氢键显着加宽了13 pm,这说明与微晶勃姆石相比,反应性更高。我们仅从一个“纳米晶体学”实验获得的结果与通过Rietveld技术对一系列不同晶粒尺寸的AlO(OH)所发现的趋势是一致的(Bokhimi等人,J。Solid State Chem。2001,159,32- 40)。另外,PDF包含有关结构变形的信息,该信息是纳米颗粒内(相干)畴尺寸的函数。

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