原子结构

Based on the theoretical calculation model for the structural information of metal melt, the main structural information, including relative concentration of active atoms, average diameter of the atomic clusters and the number of short-range atoms inside them, was achieved. Finally, by multiple non-linear fitting of experimental data, the function about viscosity and size of atomic clusters was established.

利用金属熔体结构信息的理论计算模型，得到该温度区间内铝熔体的主要结构信息，包括激活原子的相对浓度、原子集团的平均直径及其内部包含近程原子数等，最终通过实验数据的多次非线性拟合发现黏度与原子集团的尺寸之间存在函数关系。

A series of equipments such as X-ray diffractometer, scanning electronic microscope, electronic probe microanalysis, transmission electronic microscope and instruments for measuring thermoelectric properties were used to investigate the effect of microstructures on the thermoelectric properties of these La〓Fe〓Co〓Sb〓 compound systematically. Crystal structure simulation shows a huge void in the lattice of binary skutterudite compound.

采用晶体结构计算软件JSVl.07模拟了该种化合物未填充稀土原子的晶体结构，根据模拟结果找出在该种化合物中存在着较大的空隙，通过设计在该位置填充稀土原子得到了填充稀土原子的填充skutterudite化合物的晶体结构，直观地了解了填充skutterudite化合物的晶体结构特性。

Each In atom is bonded with one Si atoms and two neighboring In atoms; b The adsorption energy of single In atom on the FHUC of the Si(111)-7x7 is 0.2eV higher than that on the UHUC. As a result, In atoms prefer to enucleate at the UHUC and develop into ordered dots array accordingly.

第一原理计算表明， a六个 In 原子在 Si(111)-7x7表面形成一种扭曲的六边形结构，每个 In 原子与一个衬底 Si 原子及两个相邻的 In 原子形成共价键，这些共价键具有类 sp2构型； b单个 In 原子吸附在 Si(111)-7x7单胞的 FHUC 时的吸附能较吸附在没有层错的一半的吸附能低0.2eV/原子，故而 In 团簇优先在 FHUC 成核生长并进而形成有序的点阵结构。

The structures and stabilities of the ground-states for Cu13-nAgn clusters have been studied by Gupta model potential based on tight binding second moment approximation in combination with a genetic algorithm. It is found that the lowest energy structures of the pure clusters (n=0,13) are perfect icosahedron, and the structures for the bimetallic clusters (n=1～10) have stable structure which are slightly deformed with respect to the perfect icosahedron, The Cu atom prefers to occupy the center of the clusters with higher coordination numbers.

在混合团簇基态结构优化的遗传算法方案中增加了交换算子，结合Gupta紧束缚模型势研究了Cu13-nAgn团簇的最低能量结构，选择合适的交换和杂交概率，可有效地提高优化效率，优化结果表明，Cu13和Ag13是全对称的二十面体，n=1～10的混合团簇能形成稳定结构，其构型是在二十面体基础上发生畸变，Cu原子趋于处在团簇中心，随着Ag原子数目的增加，原子间的平均距离单调增加，团簇的结合能单调减小，Cu2Ag12和CuAg12只存在亚稳结构。

The analysis results of crystal structure shows that the stoichiometric mononuclear Ni complex molecule C(subscript 37.5H45Cl2N10O12Ni was composed of two mononuclear Ni complex units {Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5, Ni coordinated to the ligand to form hexacoordinated distorted octahedral configuration, and the orbital contribution and atomic net charge results has provided a good testimony for the coordinated condition in the crystal structure.

晶体结构分析表明，Ni单核配合物的化学经验式C37.5H45Cl2N10O12Ni的单胞中含有两个配合物分子{Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5}，Ni与配位原子形成六配位的扭曲八面体结构。ab从头算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。

Both crystallographically unique Zn atoms exit as an octahedral geometry. The four equatorial positions of Zn1 atom are occupied by the carboxylate-oxygen atoms of the two tartrates, and the two oxygens of the left four carboxylate-oxygen atoms coordinate to two different Zn2 atoms, respectively, forming infinite coordination polymer chains. The left two of the trans equatorial positions of Zn2 atom are completed with two oxygen atoms of two water molecules. The axial positions of both Zn atoms are occupied by the nitrogen atoms from different 4,4'-bipyridine molecules to give a 2D rectangular-grid layers with a cavity dimension of 0.51165(3)nm×1.13896(5) nm. A three dimensional network is formed by the crystallization water chains joined by the carboxylate-oxygen atoms through hydrogen-bonding interactions.

两个晶体学独立的Zn原子均为八面体构型，其中Zn1原子赤道配位点被2个酒石酸根中的4个羧酸根氧螯合配位， 2个酒石酸根中剩下的4个羧酸根氧中的2个分别与2个Zn2原子连接形成无限一维链， Zn2原子的另外2个反式赤道配位点被2个水分子氧占据，同时这两种Zn原子的轴向配位点均被4，4'-联吡啶的氮原子占据，形成具有矩形格子[0.51165(3) nm×1.13896(5) nm]的二维层状结构，游离的2个水分子通过氢键作用形成二聚体，并与酒石酸根中未与Zn配位的羧酸氧连接，把二维层状结构连接成三维网状的超分子结构。

Five of their single crystals were obtained and their structures were determined by X-ray diffraction. By comparison, it was found that dithiocabamate complexes often formed an exactly planar MS4 unit, such as [Mo(R2dtc)2]; and also formed a special MS 5 unit, such as [Cu2(R2dtc)4], the copper atom lies in a distorted square-pyramidal environment.Four kinds of heteropoly acids were prepared and characterized; a series of solid superacid catalyst of supported heteropoly acid were prepared and characterized; regioselectivites of chlorobenzene mononitration with nitric acid with different heteropoly acid on different supports and reaction conditions have been investigated.

培养并解析了5个该类配合物的单晶结构，通过比较，发现二硫代氨基甲酸盐与过渡金属容易形成四配位结构，金属原子与4个硫原子共平面，比如二乙基二硫代氨基甲酸钼；也能形成比较特殊的五配位结构，比如二乙基二硫代氨基甲酸双核铜，Cu原子与5个S原子相连，处于一个变形的四方锥结构的配位环境。

The structure of the compound 〓(1) consists of a pentanuclear molecule which is center-symmetric. One W atom is coordinated by four S atoms and two Cu atom. As expected, the Fe atoms are sandwiched between two staggered pentadiene rings. The most interesting aspect of the structure is that Fe-C-P-Cu-P-Cconstitutes a distorted hexagon and Fe-Cu-W-Cu-Fe is nearly in a line.

结构是以W原子为对称中心含有五个金属原子的线型结构，W原子与四个μ〓-S和两个Cu原子配位；Fe原子在两个戊二烯环中间形成一个三明治夹心结构；Fe〓-C〓-P〓-Cu〓-P〓-C〓-构成扭曲的六边形，由于两边1，1'-双二茂铁配体的作用导致Cu-S键的拉长。

The geometric optimization of C_(59)Sm and C_(60)Sm shows that the replacement of a C atom with a Sm in C_(60) yields a stable substitutionally doped fullerene C_(59)Sm, and among the five possible optimized geometries for C_(60)Sm, the most favorable exohedral sites are above the center of a hexagon and a pentagon ring.

替代掺杂富勒烯C_(59)Sm与外掺杂富勒烯C_(60)Sm几何结构与电子结构分析表明，以Sm原子取代C_(60)分子中的一个碳原子后碳笼仍保持稳定的替代结构，而对五种可能的C_(60)Sm结构，Sm原子倾向于栖息在六碳环与五碳环的空洞上方。

For the calculations of Mon (n= 2-55) clusters, the linear and planar clusters have a strong tendency to form diatomic pairs to assemble short-long bonds alternation structures which makes them like non-metallic clusters, the short bonds are characterized as covalent non-metallic bonds and the long ones are much like weak metal bonds.

本文首先计算了各种不同结构的Mon（n=2-55）原子簇，发现一维和二维Mo原子簇表现出了一定的非金属原子簇的性质，簇中原子有明显的成双原子对趋势，致使原子簇具有短-长键交替的几何结构，短键和长键分别呈现强共价键和弱金属键的特性。

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如果你不幸失恋了，请告诉我，我会帮助你摆脱困境，真的，请联系我啦！

China's plan to cut energy intensity by 20 percent and pollutant discharges by 10 percent between 2006 and 2010 is a case in point.

中国计划在2006年到2010间降低20%的能源强度和减少10%的主要污染物排放，就是一个这样的例子。