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The crystal structure and the atomic coordinates were fully relaxed without any restriction using the Broyden-Fletcher-Goldfarb-Shanno method [15].
Then the electronic structures were calculated on the basis of the optimized supercells.
Band structures of up spin (a) and down spin (b) of ZnO doped with 6.25% of Ti.
Fig. 1 shows the calculated band structure of ZnO doped with 6.25% of Ti.
Jiang, Journal of Physics and Chemistry of Solids, 68 (2007) 1500

A series of tests were conducted to verify the composition, crystal structure and electrochemical property of the delithiated cathode materials were all desirable.
The samples’ crystal structures were tested by XRD using Multiflex powder diffractometer (made in Japan) with Cu Kαradiation, a scanning range of 10~90° and a scanning rate of 4°/min.
Whether the composition and crystal structure of cathode material have really changed as what have been expected due to chemical reaction relies on further testing analyses.
The difference between the crystal structures of LiMn2O4 and Li0.5Mn2O4 is also verified by electron diffraction patterns shown in Fig. 5 and Fig. 6.
Solid State Chemistry Vol. 121(1996), p. 483 [8] M.

., 46, Belgorod, 308012, Russia akiryshina.ny@bstu.ru, bsemeykin.ay@bstu.ru Keywords: epoxy composition, filling, slag of electric furnace steelmaking production, material structure, heat resistance, physical and mechanical properties Abstract.
There are chemical (with changes in the structure of the polymer mesh) and physical (by adding substances to the resin, without forming chemical bonds) modification methods [4].
According to X-ray phase analysis data, the structure of the raw slag is represented by crystals of calcio-olivine, gelenite, mervinite, rankinite with a fairly regular prismatic shape (Figure 1).
Osipchik, Methods of improving the chemical resistance of composite materials based on epoxy oligomers, Advances in chemistry and chemical technology, 5 (73) (2007) 60-64
Chakov, Renewable plant materials as the basis for obtaining functional nanocomposite materials for universal use, Journal of Applied Chemistry, 84 (2011) 1562-1566

., Vladivostok 690950, Russia 2Institute of Chemistry FEB RAS, 159, pr. 100-letiya Vladivostoka, Vladivostok 690022, Russia akondrikov.nb@dvfu.ru, bt-p-l@inbox.ru, c*sveta170@bk.ru, dvasileva.ms@dvfu.ru Keywords: nanotubes, titanium oxide, aluminum oxide, ordered structure, hexagonal ordering, Fourier spectrum, autocorrelation function Abstract.
Different properties of such nanomaterials are closely related to their structure and internal order.
By contrast, the aluminum oxide nanotubes are combined through common walls into the single structure.
The ACFs of aluminum oxide present the group of more clear structured ACFs.
Luchinin, J. of Analytical Chemistry. 66, 12 (2011) 1136-1147

The Synthesis of Polyethersulfone (PES) and its Derivatives as Polymer Light Emitting Diode (PLED) Material Cyntia Stiani Anggraini1,a, Deana Wahyuningrum2,b* and Anita Alni 2,c 1Gandaria Utara, South Jakarta, Indonesia 2Organic Chemistry Division, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl.
The structure of the synthesized polymers was confirmed by analyzing the FT-IR and 1H-NMR spectra data.
OLED can be a promising option as a new display material compared with Inorganic LEDs because the easier of production process, low voltage, flexible structure, and a sharper resolution.
Effect of substituents on PPV structure will affect the resulting color, stability, and solubility, either currently use or the production process [6].
Kido, Development of High Performance OLEDs for General Lighting, Journal of Material Chemistry 1 (2013)1699 [10] R.

At present, domestic and international researchers have a great deal of theoretical analysis and structural characterization of N-doped nano-TiO2 structure, which indicates the nitrogen atoms of the substitutional nitrogen replaced the oxygen in the O-Ti-O structure, forming the structure of Ti-N, O-Ti-N or Ti -O-N [4-6]; Reference [7] suggested that the structure of N-doped TiO2 has a great influence on the level of photocatalytic properties.
The structure of the resulting nanocatalyst was investigated using X-ray diffraction (XRD) (Y2000, Dandong,China).
Clear evidence for the anatase crystal lattice structure of N-doped TiO2 was obtained fromXRD analysis.
Li,Chinese Journal of Inorganic Chemistry,24(2008),p.253 [7] F.Peng, L.F.
Cai, H.Yu., etal:,Journal of Solid State Chemistry,181(2008),p.130 [8] Y.Chen, L.R.

China 2.Tianjin Key Laboratory of Marine Resources and Chemistry, Tianjin 300457, P.R.
The effects of the mass ratio of iPP and HDPE and the initial concentration of blending on the membranes structure were both investigated.
However, when the mass ratio of iPP and HDPE was 8:1, the concentration of HDPE was too low to influence the membrane structure.
The pore sizes were also larger and the pore structure was clearer with the increase of the iPP concentration in blend.
The grown polymer lean droplets were entrapped within the spherulites, and the sponge like structure formed after the diluent was extracted.

Previous research has shown that the enhanced bioactivity and resorbability of sol-gel BGs is related to the material chemistry and structure, i.e., abundant surface silanol groups (Si-OH) and mesoporous structures from the sol-gel process [4-6].
Therefore, the bioactivity and resorbability of sol-gel BGs may be further enhanced if the chemistry and/or structure of a sol-gel BG are improved.
Recently, sol-gel BGs with macroporous structures were developed [7, 8].
After soaking in SBF for only 4 d, a new material with needle-like morphology (see Figure 2A) developed along with the disappearance of 3DOM structures.
ED patterns (see Figure 2B) of the newly formed materials demonstrated that they were similar in structure to hydroxyapatite.

A Novel Strategy to Prepare PMOs with High Loading of Organic Species by Releasing Organic Precursor Bin Du 1,a, Fei Ding 1,b, Mingming Dong 1, c and Shuangxi Liu 1,d 1 Institute of New Catalytic Materials Science and Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Nankai University, Tianjin 300071, People’s Republic of China ad_louis@mail.nankai.edu.cn, bdingfei@nankai.edu.cn, cdongmingnk@yahoo.com.cn, dsxliu@nankai.edu.cn Keywords: PMOs ; organic precursor released; CH2Cl2; hydrolysis rate Abstract.
This indicates that the material obtained from the novel route reveals highly ordered hexagonal mesoporous structure.
As shown in Fig. 3, the three samples with different molar fraction of TEOS all show hexagonal mesoporous structure.
In conclusion, the novel strategy possesses significant advantages to optimize the structure of PMOs.
Thus, the PMO materials with high loading of organic species and remarkable hexagonal structure are received.

“Mixed Mg–Co Spinel Ferrites: Structure, Morphology, Magnetic and Photocatalytic Properties.”
These samples were pure spinel structure.
Asian Journal of Chemistry 35, no. 8 (2023): 1891–98. https://doi.org/10.14233/ajchem.2023.28049 ].
Their structures were verified by XRD, FTIR, and TEM.
The emergence of a sub-level in the band structure is a result of the presence of Ni2+.