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971.
W.-L. Feng 《Optik》2009,120(14):696-2699
In this paper, the optical absorption spectra of Yb3+ in the α-Al2O3 crystal are reasonably explained by using the superposition model and local lattice structure analysis. Based on these studies, we find that the local geometrical structure around the Yb3+ ions possesses an elongated trigonal distortion above the O2−-triangle and a compressed trigonal distortion in the lower one. 相似文献
972.
采用基于第一性原理的从头计算分子动力学方法,计算了300—800℃下AlN吸附过程与系统能量、动力学轨迹以及扩散系数.研究表明,吸附过程由物理吸附、化学吸附和表面稳定态三个阶段组成,在吸附成键过程中,温度越高,粒子平均表面扩散能力增强.N原子的扩散系数大于Al原子的扩散系数,尤其是在物理吸附阶段.在较高温度条件下(大于700℃),N的解吸附作用明显增强,不利于AlN的稳定吸附生长,500—700℃之间的温度有利于AlN在α-Al2O3(0001)表面的稳定吸附生
关键词:
2O3(0001)表面')" href="#">α-Al2O3(0001)表面
扩散
吸附生长
从头计算分子动力学 相似文献
973.
用GULP程序拟合出α-Pu2O3的Pu-O作用BMH经验势参数.结合氧离子壳模型势,运用分子静力学和动力学计算出PuO2和α-Pu2O3理想晶体的结构参数和光学性质.结果显示:它们的空间群、晶胞参数、密度和熵等,与文献报道值接近,相对误差均小于1.2%;并计算出PuO2和α-Pu2O3的高频和静态介电张量、红外介电函数谱、晶格振动
关键词:
2')" href="#">PuO2
2O3')" href="#">α-Pu2O3
光学性质 相似文献
974.
975.
A new compound N-naphthyl-2-deoxy-α-D-ribopyranosylamine was synthesized and structurally determined. It crystallizes in the orthorhombic system, space group P212121 with a = 8.361(2), b = 12.432(3), c = 12.791(4) A^°, Z= 4, V= 1329.6(6) A^°^3, Dc= 1.295 g/cm^3, F(000) = 552, Cl5H17NO3 and Mr= 259.30. All the active hydrogen atoms are involved in the formation of hydrogen bonds in the molecule. 相似文献
976.
α-Rhombohedral (α-rh) boron, which is the most stable of boron's polymorphs at low temperatures, has p-type semiconductive properties. There have been some attempts to dope the interstitial sites with alkali atoms to create metallic or n-type semiconductive α-rh boron, but this has yet to be achieved. In a previous work, we proposed the codoping of α-rh boron with Li and P or As, and revealed from first principles calculations that B12PLi and B12AsLi could be synthesized and become narrow-gap semiconductors. The band structure suggested that the mobility of electrons might be greater than that of holes. In this paper, based on these prospective results, we selected a new combination of dopants, Li and O, and theoretically studied such compounds as B12OLi and B12O2Li. The results showed that both of these materials are metallic, while the reaction energies of the Li insertion into B12O and B12O2 are lower (more unstable) than with B12PLi and B12AsLi. It was proved that the differences in the electronic structures are caused by the dangling bonds of the dopant atoms, O, P and As. 相似文献
977.
Pengpeng Zhang Xiaoqing Shen Aixiang Tian Yuan Chen 《Journal of solid state chemistry》2009,182(12):3399-157
A new compound based on polyoxometalates, [Cu(bbi)]5H[H2W12O40] (1) (bbi=1,1′-(1,4-butanediyl)bis(imidazole)), has been hydrothermally synthesized and characterized by elemental analyses, IR spectroscopy, thermogravimetric analyses, and single X-ray diffraction. Compound 1 shows a twofold 3D+3D topology, and it represents the first interpenetrating network based on the isopolytungstate. The electrochemical property of compound 1 modified carbon paste electrode (1−CPE) was investigated in 1 M H2SO4 solution, and the results indicate that 1−CPE exhibits the electrocatalytic activity toward the reduction of bromate and nitrite. Further, the non-isothermal kinetics of the thermal decomposition of compound 1 provides the dynamic parameters E (activation energy) and A (pre-exponential factor) for the pyrolytic reaction of the organic ligands. 相似文献
978.
α-Trifluoromethyl-β-aryl enamines were successfully used as synthetic equivalents of benzyltrifluoromethyl ketones in both the Fischer indole synthesis and the Pictet-Spengler reaction. Accordingly, 2-trifluoromethyl indoles and a variety of trifluoromethylated 4,5,6,7-terahydro-1H-pyridines including carbolines were synthesized in moderate to good yields. 相似文献
979.
《Tetrahedron》2009,65(25):4908-2413
3-Butyl-3-amino-1H,3H-quinoline-2,4-diones react with isothiocyanates to give novel 3a-butyl-9b-hydroxy-2-thioxo-1,2,3,3a,5,9b-hexahydro-imidazo[4,5-c]quinolin-2-ones in high yields. These compounds rearrange in boiling acetic acid or concd hydrochloric acid to give (E)- and/or (Z)-4-butylidene-2-thioxo-1′H-spiro[imidazoline-5,3′-indole]-2,2′-diones. All compounds were characterized by their 1H, 13C, IR and MS spectra, and some of them also by 15N NMR. The structure of one compound was investigated by single-crystal X-ray diffraction. 相似文献
980.
Isabelle Bonnaventure 《Tetrahedron》2009,65(26):4968-9061
The preparation of N-heterocycles from alkyl- and aryl-substituted imines is described. The key step involves a copper-catalyzed addition of diethylzinc to functionalized alkyl-substituted imines that were generated in situ from the sulfinic acid adducts. The nucleophilic addition products were then converted to 2-substituted pyrrolidines and piperidines. Aryl-substituted imines were transformed into enantioenriched 1- and 1,4-substituted tetrahydroisoquinolines. 相似文献