Molecular orientation of intercalants stabilized in the interlayer space of layered ceramics: 1-D electron density simulation
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Date
2016
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Yang, J.H.
Pei, Y.R.
Piao, H.
Vinu, A.
Choy, J.H.
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Journal of the Korean Ceramic Society, 2016; 53(4):417-428
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In this review, an attempt is made to calculate one-dimensional (1-D) electron density profiles from experimentally determined (00l) XRD intensities and possible structural models as well in an effort to understand the collective intracrystalline structures of intercalant molecules of two-dimensional (2-D) nanohybrids with heterostructures. 2-D ceramics, including layered metal oxides and clays, have received much attention due to their potential applicability as catalysts, electrodes, stabilizing agents, and drug delivery systems. 2-D nanohybrids based on such layered ceramics with various heterostructures have been realized through intercalation reactions. In general, the physico-chemical properties of such 2-D nanohybrids are strongly correlated with their heterostructures, but it is not easy to solve the crystal structures due to their low crystallinity and high anisotropic nature. However, the powder X-ray diffraction (XRD) analysis method is thought to be the most powerful means of understanding the interlayer structures of intercalant molecules. If a proper number of well-developed (00l) XRD peaks are available for such 2-D nanohybrids, the 1-D electron density along the crystallographic c-axis can be calculated via a Fourier transform analysis to obtain structural information about the orientations and arrangements of guest species in the interlayer space.
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Copyright 2014 Hitotsubashi University. This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/4.0/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. (http://creativecommons.org/licenses/by-nc/4.0/)