配位数

ZnWO4晶体中W原子的配位数

Analysis of the coordination number of the atom w in znwo_4 single crystals

通过Voronoi切割法得到的团簇中，Si为中心的团簇配位数较小。

The coordination number derived from the Voronoi tessellation method of Si centered clusters is smaller .

K原子的配位数为8。

The potassium atom has eight - fold coordination .

实验还测得与溶剂笼子有关的配位数n值，并对溶剂化机理作了探讨。

From our experiments we obtained that a solvent cage is made up of about 16-18 solvent molecules .

结果表明，流体水银的结构因子S（k）的精确性和可靠性有了很大的提高，并获得了流体水银的配位数和配位距离与密度变化之间的准确关系。

Reliable relations of the coordination number and the correlation distance with the density of fluid Hg were obtained .

根据过渡金属团簇表面原子配位数与电离势（IP）的一个解析表达式计算所得的电离势与实验结果基本一致。

Using an analytic formula for ionization potentials via effective coordination number , ionization potentials are calculated and the results are in reasonable agreement with experiment .

进一步研究表明，合适的络合剂是促进这种转变的关键因素，因为它能改变Mn的配位数。

Further studies showed that the suitable complex reagents were key factors to induce this transformation by changing the coordination number of Mn .

Ti3N中随着N的配位数增加，N的负电荷增加，平均每个Ti向N提供约0.3个电子。

The negative charge of N was increased with its number of coordinate in Ti_3N , and every Ti atom af-forded about 0.3 charge to the N atom .

用X射线荧光光谱、红外吸收光谱等方法研究了这些玻璃水泥液侵蚀过程中铝离子配位数的变化。

The change of coordination number of aluminum ions in the glasses , caused by corrosion of cement extract aqueous solution was determined by means of X-ray fluorescence spectra and infrared absorption spectra .

引入的C原子部分占据了原来N原子的位置，使得B-N的配位数降低。

In amorphous BCN system , the added C atoms took partly up the positions of N atoms , reducing the coordination number of B-N atom pairs .

随着粒径的增加，Pt颗粒分散度降低，第一层Pt-Pt配位数的平均值升高。

The Pt dispersion and the mean first-shell Pt-Pt coordination number increase with the particle size .

在所研究的组成范围内，电导率随稳定剂含量变化曲线上有峰值出现，并从ZrO2的稳定化过程中联系Zr在萤石结构中的配位数（C.N.）

With vary in stabilizer content there occurs a peak in the curve of the conductivity .

在2～7个原子构成的铝团簇中，Al团簇的平均配位数随着团簇中原子个数的增加而增加，随原子个数的增加而趋近于体相的12个。

The number of the nearest atoms in the Al clusters increases with the increase of the clusters , and the number runs to 12 , which is the number of the nearest atoms in bulk Al materials .

用离子交换平衡法研究了不同pH下胡敏酸与锌、镉单独及复合存在下形成络合物的稳定性及配位数。

The stability and co-ordination number of the complex compounds of humic acid with Zn ~ ( 2 + ) and / or Cd ~ ( 2 + ) at different pH levels were determined with the cation-exchange equilibrium method .

通过双体分布函数、键型指数、配位数、均方位移及可视化分析，结果表明：冷却速率对液态金属Cu的微观结构演变有决定性影响。

Through the pair distribution function , bond_type indices , coordination number , MSD , and visualized analysis , it is found that the cooling rate plays a critical role in the evolution of microstructures of liquid metal Cu .

将累积量展开方法用于EXAFS数据分析，比通常所用的标样比较法求原子间距和配位数更为合理，而且精度高。

It is more reasonable and accurate to use cumulant Expansion in EXAFS data analysis In this paper , the formula of cumulant expansion .

求出了它们的干涉函数I（s）和原子径向分布函数RDF（r），并由此获得了有关结构信息的原子平均距离、最近邻配位数和短程有序畴半径。

The informations about the structure of these glassy metals such as the average atomic distance , the nearest coordination number and the radius of short range order were obtained from the radial distribution functions RDF ( r ) .

依配位数原则确立的ZnO表面簇模型，能够对CO／ZnO吸附体系给出合理的定性解释.计算还表明，考虑相关效应有助于进一步改善计算结果。

HF calculations for CO adsorption on these bare cluster models give reasonable predictions for the CO / ZnO chemisorption system . It can also be found that consideration of electrons correlation will further improve the reliability of the above cluster modeling .

另一方面，B离子的配位数NB&O（以B离子为中心呈配位关系的氧离子数）有所增加，这与Kita等人用中子脉冲总散射实验所得结果相一致。

On the other hand , N B & O ( O coordination number around B ) dependence on x ( Na 2O ) agrees well with the experimental results of pulsed neutron total scattering by Y. Kita et al .

利用液态金属高温X射线衍射仪对纯铁熔体的微观结构进行了研究，获得了结构因子、双体分布函数、原子间最近邻距离以及配位数。

Using a high - temperature X - ray diffractometer on liquid metals , the structure factors ( SF ), pair distribution functions ( PDF ), the nearest neighbor distances ( NND ) as well as the coordination number of pure iron melt at different temperatures were obtained .

测量了GeO2-Bi2O3元系玻璃的EXAFS~（）谱，以晶态α石英型GeO2作为标准样品，求得了玻璃中GeO、GeGe键长及相应的配位数。

EXAFS spectra of glasses in the GeO_2-Bi_2O_3 system were measured , the bond length of Ge O and Ge Ge and the corresponding coordination numbers have been determined using GeO _2 (α - quartz ) crystal as a standard sample .

因此，在实验条件下中，可以通过分散度、第一层Pt-Pt配位数以及形貌的投影推测金属纳米颗粒的粒径。

Therefore , one can employ dispersion , first-shell Pt-Pt coordination number and morphology projection methods to identify metal particle size .

采用X-射线吸收精细结构（XAFS）分析在锂离子嵌入过程中Ni原子的化合价和配位数的变化，推测金属锂还原过渡金属氧化物的过程。

Using X-ray absorption fine structure ( XAFS ), the author analysed the valence and coordination number changes of Ni atoms in the process of lithium-ion inserting , inferring the possible process of lithium-ion reducing transition metal oxides .

而添加了水蒸气，Ni-Ni配位数比反应前减少幅度小。

For the condition of accession of vapor , the nearest Ni-Ni coordination numbers reduce much smaller than that of without vapor .

这再次证实了非晶态Gd-Co合金磁膜各向异性与Gd，Co原子间最近邻配位数有一定联系，而且配位数能直观反映在衍射峰形上。

This probes once again that the magnetic anisotropy in amorphous Gd-Co alloy films is definitely related to the nearest neighbor coordination number between Gd and Co atoms and that the latter may be intuitively shown in the electron diffraction intensity profile .

相对地，当f-CNF具有更多的边界面暴露时，会得到更高的Pt分散度、更低的表面第一层Pt-Pt配位数以及更长的Pt-Pt表面键长。

On the contrary , if more f-CNF edge planes are exposed , a higher Pt dispersion , lower surface first-shell Pt-Pt coordination numbers , and longer Pt-Pt surface bonds are attained .

此外在数据处理过程中结合了晶体学和信号处理技术。为了提高性能、扩展应用，本硕士论文主要集中在OpenGL显示效果的改进，仿真系统的实时旋转和基于原子配位数的表面和缺陷显示。

In order to improve the software performance and extent application in nanotechnology , the present thesis is focusing on the improvement of the OpenGL display , the real-time rotation of the simulated system , and the display of surface and defects based on the atomic coordination number .

EXAFS结果表明与体相CeO2微粒相比，Ce-O键长变长，Ce原子周围O原子配位数降低；

EXAFS shows that the oxygen coordination number around Ce in CeO 2 nanoparticles decrease compared with the bulk CeO 2 , and the bond-length of Ce-O in CeO 2 nanoparticles is obviously longer than that of bulk materials .

随放电深度的增大，锰的第一近邻的配位数减小，Mn-O键键长增大。

With the increasing of the depth of discharge , the coordination numbers of the first shell decreased and the Mn O distance increased .

从改进的势能函数出发，由径向分布函数理论和维里方程导出高温下纯流体配位数的计算公式，并与Sandler法结合求得简化的扰动型软球状态方程。

By improving the molecular interaction energy model , an equation for coordination number of pure fluid at high temperature was obtained with the help of the radial distribution function theory and virial equation .