原子格

Because of the nondirectional property of ionic bond and the fully delocalized property of pi electrons on carbon layers, translation will not change the electronic structure of carbon layers, resulting in that A-GIC and AE-GIC hare quite good lubrication as well. The electrons come from metals mainly transfer to the delocalized pi orbitals of carbon layers, and the increase of delocalized electrons will make metal graphite intercalation compound more electro-conductive than graphite itself. Because ionic bond between metals and carbon layers is weaker and its lattice energy is much less than that of typical NaCl crystal, so metals could be left from interlayers. The Mulliken populations of C-C in intercalation compounds are smaller than that of graphite, and the HOMO energy level of GIC is higher than that of graphite too. These Lead to that GIC will easier be oxidized.

由于离子键没有方向性，又由于碳层中的π电子是充分离域的，所以碳层不会由于平移而改变其电子结构，金属石墨层间化合物仍具有很好的润滑性；金属失去的电子主要转移到碳层的离域π轨道中，碳层离域电子增多使金属石墨层间化合物的导电性比石墨增强；金属与碳层间的离子键强度比较弱，其晶格能远小于典型的离子晶体，因而金属易从石墨层中脱出；金属石墨层间化合物中的C-C间Mulliken布居值小于石墨中C-C间的值，且金属石墨层间化合物的HOMO能级也高于石墨的HOMO能级，所以石墨层间化合物中的碳原子较石墨更易被氧化。

The flow chart and the algorithm structure of the optimization design program are illustrated in detail.

说明了优化设计程序的算法结构及基本流程，并对实验中的实际塞曼磁场和锶原子光晶格钟磁光阱信号进行测量。

The modulational instability of nonlinear coherent spin waves in an atomic spin chain of spinor Bose-Einstein condensates confined in an optical lattice is studied.

研究了囚禁在光晶格中的旋量玻色-爱因斯坦凝聚体形成的原子自旋链中的相干非线性自旋波的激发与调制不稳定性。

To understand the mechanism of the luminescent enhancement for the nanocomposites,the measurements of steady fluorescence emission,fluorescence lifetime and spin-lattice relaxation time ( t 1) of the individual carbon atoms in MEH-PPV for the nanocomposite films were carried out.

结果激发态激子自淬灭的几率降低，稳态荧光量子产率提高和动态荧光寿命的延长；通过共轭碳原子的自旋-晶格弛豫时间的测定，观察了MMT对聚合物分子运动的影响，并由此探讨了MEH-PPV凝聚态与光物理性质的关系。

The peak has the typical phase transition character. Combined with analyses of XRD and DSC, it is proposed that the peak originates from the ordering process, which is caused by the jump of antisite atoms to their own sublattice sites through the nearest neighboring vacancies.

这个内耗峰具有典型的相变峰特征，XRD和DSC显示，该峰的出现与样品的有序化过程有关，它产生于反位置原子通过最近邻的空位向自身亚晶格位置的跳动。

The XRD results showed that there was not any pure nickel or nickel-oxide in the samples, and the majority of Ni atoms was incorporated at Zn substitutional sites.

运用X射线衍射分析表明样品中不存在镍及镍的氧化物，镍进入晶格中取代了部分Zn原子的位置。

In addition, laser induced thermoelectric voltage effect was measured for the first time in these superlattices thin films. This experimental phenomenon illustrate that this kind of artificial atomic layer thermopile structure possesses Seebeck anisotropy.

在超晶格薄膜中首次发现了激光感生热电电压效应，说明这种人造原子层热电堆结构具有Seebeck系数各向异性。

The vibrational frequency and the mean number of phonons of surface polaron are derived by using improved linear combination operator and unitary transformation method.

采用Tokuda改进的线性组合算符和幺正变换方法导出了表面极化子的振动频率和声子平均数，讨论了多原子晶体中强耦合表面极化子的振动频率和声子平均数与拉格朗日乘子u和电子—声子耦合参数α的关系。

Using the one-atom theory, the electronic structures of Pt-electrocatalyst with fcc structure was determined as follows:(5dn)6.48 (5dc)2.02 (6sc)1.48(6sf)0.02. Compared to the result obtained by the first-principle method such as FP-LMTO, CASTEP, their results are in good agreement with each other. Comparing the calculations of physical properties such as lattice constants, cohesive energy and bulk modulus by OA method and first-principle method, the result obtained by OA method is in excellent agreement with experimental value, but the result obtained by first-principle method is not accordable. The relationship between the electronic structures and catalytic performance was explained qualitatively by OA method and first principle method according to its electronic structures. Because the d-orbital vacancies increases and static density is high around Fermi energy band, Pt has good catalytic performance.

摘 要：依据纯金属单原子理论确定面心立方结构电催化剂Pt的电子结构为(5dn)6.48(5dc)2.02-(6sc)1.48(6sf)0.02，与采用第一原理的FP-LMTO和CASTEP等方法所计算的电子结构相比较，其结果非常相近；由OA理论和第一原理方法计算的晶格常数、结合能、体弹性模量等物理参数进行比较，OA理论计算的结果与实验值较符合，而第一原理方法计算的结果与实验值相差较大；在此基础上用OA理论和第一原理方法研究了Pt的电子结构与催化性能的关系，由于d带空穴增多和费米能级附近态密度较高，导致金属Pt的催化性能很好。

In this model the carbon atom amount, which exist in austenitic crystal lattice, decided the structure size.

在这一模型中决定&有序簇聚结构&尺寸的一个重要因素是奥氏体晶格点阵中实际固溶的碳原子数量。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。