第三步:要使用 CASTEP ,首先要有晶胞,里面建立原子结构,可以通过 file ==> import 打开来进入 structure有内建的分类,可以得到多种晶体。 实例:构建氯化钠晶体 第一步:新建3D模型文件,新建模型名称为NaCl.xsd 第二步:点击菜单栏:Build –> Crystals –> Build Crystal 第三步:添加Na原子,并改为显示球体模型 ...
To form an ionic compound, there needs to be at least one metal and one non-metal. The metal element is usually the positive charge and the non-metal element is a negative charge. The arrangements of these atoms results in a regular, repeating arrangement called acrystal lattice. A crystal...
Band structure and cohesive properties of 3d-transition-metal carbides and nitrides with the NaCl-type structure We study the cohesive energy of NaCl-structure MX compounds with X=C and N and M=Sc, Ti, V, Cr, Mn, Fe, Co, and Ni, by combining ab initio total-energy cal... J Häglu...
The crystal structure consists of a [Co(bipy)3]2+cation, an [Mo6O19]2anion, and a water molecule. In 1 each [Co(bipy)3]2+cation is surrounded by six [Mo6O19]2anions and vice versa in a cubic face-centered close packing array, forming a 3D architecture with NaCl topology. Cations...
The present paper reports such key problems as the preparation of color center crystal, the treatment of optical surface of the crystal and the operation of color center laser. The relation of output power of color center laser vs. auxiliary power is discussed. The operation of infrared NaCl(OH...
A heuristic equation has been used to analyze this process in terms of the nature of the crystal structure. From this equation the critical absorbed energy for each of the studied samples could also be determined. 展开 关键词: Laser ablation Crystal structure Ion emission Laser materials Light ...
However, high temperature could destroy the hydrogen bonds and the structure of protein gel network (Davis & Williams, 1998), thus decreasing the binding force of protein gel network to water and increasing the T22 of gel samples. As shown in Fig. 3d, after the data was processed with ...
Ferromagnetism and antiferromagnetism of 3d-metal overlayers on metals full-potential linearized augmented-plane-wave method for the whole transition-metal series (V,Cr,Mn,Fe,Co,Ni) as overlayers on the Pd(001) surface. ... S Blügel,M Weinert,PH Dederichs - Phys. Rev. Lett.; (United Sta...
A crystal structure analysis and magnetic investigation on highly ordered mesoporous Cr2O3 Inorg. Chem., 51 (2012), pp. 11745-11752 CrossrefView in ScopusGoogle Scholar 50 H. Liu, X. Du, X. Xing, G. Wang, S.Z. Qiao Highly ordered mesoporous Cr2O3 materials with enhanced performance ...
It can be seen that no peaks corresponding to NaCl crystal are detected on the biomass grown on Sabouraud dextrose medium (Fig. 3a). While, the XRD results of biomass after treatment showed clear new intense peaks located at diffraction angle (2θ) respectively 27.33°, 31.69°, and 45.45°...