查询词典 atom structure

The X-ray structure analysis reveals that the metal is in a square-planar N2O2 coordination environment formed by the phenolate-O, the imine-N and the deprotonated amide-O atoms of hydrazone ligand and the N atom of Himdz.

配合物的晶体结构分析表明，中心金属通过酰腙配体的酚基氧原子、亚胺基氮原子、去质子酰胺氧原子以及咪唑的氮原子形成平面四方形的N2O2配位环境。

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 deformed metal-SWNTs and metal-TCNTs can be transformed to semiconductor or insulator due to deformations resulting to variation of the atomic structure and the nearest-atom transfer integral having relation with the directions.Based on the Boltzmann transport equation and n - electronic energy dispersion relations for individual SWNTs, the theoretical model caculating the current and conductance of the SWNTs is deduced. The low-temperature conductances of undoping or doping SWNTs are studied numerically, the calculated results show that, for the doping SWNTs, the conductance is quantized, i.e.

我们从Boltzmann方程出发，并结合SWNTs的能量色散关系，导出了计算手性SWNTs电导或电流的理论模型，并分别对非掺杂和掺杂SWNTs的低温电导或电流进行数值计算，结果表明：对于非掺杂的SWNTs，其电导是量子化的，即电导随偏压或电子输运能量变化呈跃变的台阶式结构，这些结构随管径增大或温度升高变得不明显；对于掺杂SWNTs，当偏压为某些特定值V_i时，传导电流有跃变，且传导电流的大小、跃变周期及跃变幅度等不是完全由掺杂后的电子浓度决定的，而与管半径R及掺杂后Fermi能级附近的电子态密度有直接关系，随着温度的升高和管径的增大，跃变结构趋于平滑。

In order to study the microscopic mechanism of martensitic nucleation and growth proeesses, molecular dynamics simulation of thermally induced martensitic transformation in stoichiometric NiAl alloy with B2 structure has been perfomied via the embedded atom method interatomic potential of NiAl alloy.

沙宪伟，张修睦，陈魁英，李依依摘要：运用NiAl合金的镶嵌原子势，进行了B2结构NiAl中热诱发马氏体相变的分子动力学模拟，从而研究马氏体形核和长大的微观机理。

The keto form having H atom at N(1) and N(9) was always the predominant structure when cisplatin adducts were bound to guanine. However, other forms could coexist in water.

氢原子在N1和N9上的（1，9）形式异构体总是最稳定的构型，但是别的异构体也可能共存于水中。

The universal formulases of a average internal energy of atom in metal and the two different kinds of metal atomic interaction potential have been derived by applying to the classical concept of the metalic structure and concerning the Gauss type ball symmetry of the around electronic density of atomic nucleus.

本文介绍了亚稳态Fe50Cu50固溶体晶格常数的测量结果，应用金属结构的经典概念并考虑到原子核周围电子密度的高斯型球对称分布，导出了计算金属中一个原子的平均内能和两种不同金属原子相互作用势的普遍公式。

From the geometry and natural charges analysis,the oxygen atom of O14 was considered to have much influence on the structure and properties of the title compound.

通过对其优化构型及自然原子电荷分析，证明O14原子对DNTF的结构和性质的影响最大。

The four fluorescence peaks are generated separately by the combined actions of the methyl parathion and the acetone. In methyl parathion molecule, there are the transition of n electrons in nitryl, the transition of π electronic structure formed by the oxygen atom and the benzene ring and the transition of n electrons in P=O group. In acetone molecule, there is the transition of n electrons in C=O group.

分析得到，四处荧光峰分别是溶剂丙酮分子中C=O上的n电子跃迁、硝基上的n电子跃迁、甲基对硫磷分子中氧原子与苯环形成的大共轭π电子结构跃迁以及P=S上的n电子跃迁共同作用产生。

If we were ignorant of the structure of the atom, it would be impossible for us to study nuclear physics.

如果我们不知道原子的结构，我们就不可能研究核子物理学。

In 3 each zinc atom is coordinated by two tcm anions and two dpyam molecules to form a distorted octahedral geometry. Different from the former two complexes, 3 shows a mononuclear structure.

在3中每个锌与两个三氰基甲烷阴离子，两个2，2'-双吡啶胺分子相配位形成畸变八面体的空间结构。

I am accused of being overreligious," she said in her quiet, frank manner,"but that does not prevent me thinking the children very cruel who obstinately commit such suicide.""

客人们在卡罗利娜·埃凯家里，举止就文雅一些，因为卡罗利娜的母亲治家很严厉。

Designed by French fashion house Herm è s, this elegant uniform was manufactured in our home, Hong Kong, and was the first without a hat.

由著名品牌 Herm è s 设计，这件高贵的制服是香港本土制造，是我们第一套不配帽子的制服。