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The Density of States of the optimized structures was calculated and the results have the potential application in guiding the boron removal from MG-Si by acid leaching.
The using of quantum chemistry methods can be very convenient to carry out the structure optimization calculations of impurities B, Fe, Al and Ca in MG-Si.
The Broyden-Fletcher-Goldfarb-Shanno (BFGS) [9] algorithm was used to optimize the structure.
Fig. 1 Geometry optimization results (a)pure Si, (b) Si-B, (c)Si-B-Fe, (d)Si-B-Al and (e)Si-B-Ca It could be seen from Fig. 1(a) that Si atom was bonded with the four neighboring Si atoms and it was a tetrahedral structure.
The PDOS of Pure Si and Doped Si by Structure Optimization Calculation.

High-Pressure Energy Dispersive X-ray Diffraction Investigation of Lithium-Manganese Spinel Paweł Piszora Laboratory of Magnetochemistry,Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, PL-60780 Poznań, Poland Keywords: LiMn2O4, phase transition, high-pressure structure Abstract: The formation of the tetragonal high-pressure structure, attributed to the Jahn-Teller distortion, was proved.
The tetragonal structure of LixMn3-xO4 with the c/a > 1 axial ratio has been observed by Tarascon at al
The effect of pressure on the structure of lithium-manganese spinel is of great interest as well.
A sample compressed in silicone revealed the cubic Fd3m (227) structure after relaxation.
It was fitted with a mixture of the cubic and the tetragonal structures which could be assumed as artefacts of the high-pressure structure.

The sample was characterized by infrared spectrum, fluorescence spectrum and X ray diffraction instrument, and the thermal properties and fluorescence properties, structure of powderes were discussed.
In this present work, a rare earth metal terbium ion as the central metal ion, a nano hydroxyapatite powder of the lanthanum doped terbium was synthesis by precipitation with hydroxyapatite as ligand.The sample was characterized by infrared spectrum, fluorescence spectrum and X ray diffraction instrument, and the thermal properties and fluorescence properties, structure of powderes were discussed.
Journal of Photochemistry and Photobiology A: Chemistry, 2007, 188: 155 -160
First 3D3d-4fInterpenetrating Structure: Synthesis, Reaction and Characterization of [LnCr(IDA)2 (C2O4)]n [J].
Inorganic Chemistry, 2006, 45: 8471-8473

Effect of Coal Structure on Mechanical and Thermal Properties of Coal Filled Soy Protein Composites Guangheng Wang1, a, Anning Zhou1,b 1College of Chemistry and Chemical Engineering, Xi’an University of Science and Technology, Xi’an, Shaanxi 710054, China awghysl@163.com, bzhouanning2004@yahoo.com.cn Keywords: Composite materials, Mechanical properties, Thermoanalysis, Soy proteins, Coal, Fillers.
Results and Discussion Coal Structure.
The contents of elements and surface functional groups indicate the main differences of coal structure.
The coal structure in turn affects the performance when coal is used as fillers.
Fig. 3 Effect of coal structure on impact strength Fig. 4 Effect of coal structure on bending of coal-SPI composites properties of coal-SPI composites Water Resistance.

Effects of Interfacial Strength and Dimension of Structures on Physical Cleaning Window Tae-Gon Kim1,2,a, Antoine Pacco1, Kurt Wostyn1, Steven Brems1, XiuMei Xu1, Herbert Struyf1, Kai Arstila1, B.
Experiments Amorphous Si was deposited on SiO2 (a-Si/SiO2) and patterned with a width of 15 nm and a height of 81 nm as a dummy FIN structure.
In order to elucidate the effect of interfacial strengths and dimension of structures, the measured results are added to our previous results in the physical cleaning process window map [1] as shown in Fig. 6.
Conclusion The effect of interfacial strength and length of structures on the physical cleaning window are investigated by measuring the pattern collapse force using AFM for four different FIN stacks.
The collapse force of shorter structures below the critical length decreased.

This result showed the thin film was polycrystalline and had a hexagonal wurtzite structure of ZnO phase.
The peaks observed above are fully matched with the hexagonal wurtzite structure ZnO (JCPDF # 75-0576) and monoclinic structure CuO (JCPDF # 89-5895).
Sawatzky, Electronic structure of Cu2O and CuO, Physics Review B, 38 (1988) 322-330
Yang, Nanowire-Based All-Oxide Solar Cells, Journal of American Chemistry Society, 131 (2009) 3756-3761
Fu, Synthesis, characterization and photocatalytic activity of Cu-doped Zn/ZnO photocatalyst with carbon modification, Journal of Materials Chemistry, 22 (2012) 23780-23788

Mixed with because it is the first reaction in alkaline condition, Ti3+ ions generated Ti (OH)3 precipitate, and product is not direct hydrolysis of rutile. 2.2 Effects of different ratio of precursor on crystal structure and photo catalytic activity The experiment also studied the effect of different ratio of precursor on crystal structure and photo catalytic activity.
Journal of Materials Chemistry. 2009, 19(29): 5089-5121
Hydrothermal-hydrolysis synthesis and photocatalytic properties of nano-TiO2 with an adjustable crystalline structure[J].
Russian Journal of Applied Chemistry. 2010, 83(7): 1209-1214
Journal of Industrial and Engineering Chemistry. 2009, 15(2): 270-274

TiO2 has three kinds of crystal structure: plate titanium type, anatase type and rutile type.
Yao Qing-zhao[13] combined photocatalytic oxidation with electro-chemistry and used Nano-sized TiO2 as working electrode, platinum filament as counter electrode, saturated calomel electrode as reference electrode and medium pressure mercury lamp as light source to make a photoelectric catalytic reactor.
Lucubrate in the relationship with nanometer crystal structure and property, search more effective method to control the nanometer's size and structure.
Chemistry in Britain ,1993 ,29 :503～508
Chinese Journal of Applied Chemistry, 1997,14(2):81

Aqueous Synthesis and Thermal Decomposition Behavior of Rare Earth Complexes witho-Carboxylbenzaldehyde-2-Pyrroleformylhydrazone Ligand Chun Yang1,a, Xiang-Rong Liu*2,a, Li-Na Wang2,a, Wen-Sheng Shen2,a and Dao-Wu Yang1,b 1School of Chemistry and Biology Engineering, Changsha University of Science and Technology, Changsha, P.R.
China, 410114, 2College of Chemistry and Chemical Engineering, Xi’an University of ScienceandTechnology, Xi’an, P.R.
Based on the above analysis,the reasonable structure of the complexesRE(HL)(H2L)·2H2Ocan be determined as depicted in Fig.2RE is chelated with ligand in a 1:2 molar ratioand thecoordination number is nine[8].
Edelmann, Lanthanides and actinides: Annual survey of their organometallic chemistry covering the year 2009, Coord.
Liu, Synthesis, crystal structure and properties of the binuclear complex [Sm2(C10H9N2O4)2(C10H8N2O4)2(H2O)4], J.

Near-Infrared Emitting Heterobinuclear Zn-Ln (Ln = Nd, Yb, Er,and Gd) Complexes Based on a Novel Asymmetric Schiff-base Ligand ZHAO Shun-Sheng1,a 1College of Chemistry and Chemical Engineering, Xi'an University of Science and Technology, Xi'an, 710054, P.
The zinc complex has a poor solubility in dichloromethane, chloroform, methanol or ethanol, contrarily, a good solubility in DMSO. 1H-NMR spectrum of ZnL in DMSO-d6 suggests the asymmetric Schiff-base structure.
FAB-MS spectrum of ZnL shows only its molecular ion at m/z 619.8, which also proves the asymmetric Schiff-base zinc complex structure.
The FAB-MS spectra of the four complexes (1-4) exhibit one peak at m/z 888.1 (1), 917.9 (2), 910.0 (3), 908.8 (4), respectively, corresponding to the major species [ZnNdL(NO3)2]+ for 1, [ZnYbL(NO3)2]+ for 2, [ZnErL(NO3)2]+ for 3, or [ZnGdL(NO3)2]+ for 4, further indicating the discrete ZnLnL (Ln = Nd, Yb, Er or Gd) molecule structure of the complexes.
Bünzli, in: Handbook on the Physics and Chemistry of Rare Earths, ed.