原子键

Higher substrate temperature can lead to decrease of bond angle disorder of C bonds; It can also promote the outdiffusion of the implanted C atoms and the formation of C-C bondings.

较高的基片温度可以导致C键键角无序化程度的降低；也可以促进注入的C原子向表面的扩散及C-C键的形成。

With the increment of the Se mol ratio in the systems, the volume of unit cell is reduced , the energy of the system is increased, and the covalence bond component of Te(1)-Bi,Se(2)-Bi,Se(1)-Bi is gradually enhanced.

随着体系中Se原子摩尔比的增加，晶胞的体积减小，体系的能量增加，Te(1)-Bi键、Se(2)-Bi键、Se(1)-Bi键的共价键成份逐渐增强。

For the chemical bonding of the various layers of atoms, the covalence bond component of X(1)-Bi is stronger than that of X(2)-Bi.

层间原子成键，X(1)-Bi键比X(2)-Bi键的共价键成份较强。

Quantitative analysis on the EXAFS spectra showed that Zn was adsorbed onto the solid surface in form of octahedral hydrated Zn ions, which were linked to the octahedral Mn06 of manganite by sharing oxygen atoms, with an average bond length R(subscript Zn-O)=(2.01±0.01)×10^(-10) m.

EXAFS结果表明，Zn主要是通过共用水合Zn离子的O原子及水锰矿表面上的O原子形成Zn-0键，从而结合到水锰矿固体表面上，其平均Zn-O原子间距为(2.01±0.01)×10^(-10)m。

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5， 6， 7顶点双取代碳硼烷桥连分子受推拉电子基的影响，5， 6， 7顶点碳硼烷的构型发生一定变化，碳硼烷中两个C原子间的距离变长；同时碳硼烷中两个C原子取代位置的不同，影响了分子的稳定性和极化率，取代基团与碳硼烷中成键数较低的C原子相连的异构体，稳定性较好且具有大的极化率； 5，6，7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移，在电荷转移过程中偶极矩变化较大的体系，其二阶NLO系数也较大。

The integrated analytical results show that the novel ligand coexists in ketoform and enolform structures under the measuring conditions, the ketoform structure may change into the enolform structure during the coordination and bonds with the central ion by two O atoms of the enolized hydroxyl group of pyrazolone ring and H2O and the N atom of the imine group and the N atom containing H of benzimidazole ring by losing the proton. And the coordination number of these complexes is four.

综合各种分析结果显示：配体在测试条件下以酮式和烯醇式结构共存，配位时酮式可能转化为烯醇式结构，按去质子的方式以吡唑啉酮环羟基和H2O上的两个O原子以及亚胺基上的N原子和苯并咪唑环上的含氢N原子与中心离子成键，配合物的配位数为4。

Simultaneity, the adsorption energies of single Si adatom on the H-terminated Si (100) surfaces are specially mapped out in this paper, from which the favorite binding sites and possible diffusion pathways have been achieved. The variety of the diffusion anisotropy with the coverage transforming is obtained. The energy barriers of the adatom diffusion are found to be higher than that on the clean surface, because the H atoms saturate the dangling bonds of the surface Si atoms.

同时，本文研究了附加硅原子在理想H-terminated Si(100)表面的沉积扩散行为，计算得到了一系列沉积点和可能的扩散路径；讨论分析了扩散行为的各向异性以及氢覆盖率对各向异性影响的规律，并且发现附加硅原子在H-terminated Si(100)表面上的扩散势垒比在清洁Si(100)表面上的高，我们认为这主要是因为氢原子饱和了表面上硅原子的悬挂键，提高了扩散势垒。

In the thesis, we also present atomistic molecular dynamics simulations of the growth of diamondlike films via low-energy Carbon atoms deposition on Si (111) substrate.

10eV沉积，沉积的C原子有不少和衬底Si原子发生成键，但膜中3C配位的C原子含量仍很高，说明10eV沉积，膜与衬底间的结合性有所改善，但膜中石墨微结构仍大量存在。

For the oxidation channel from OH group migration to O atom insertion,the activation energy barriers for OH migration are 58.4,65.3, and 79.2 kcal/mol,respectively,whereas those for O atom insertions beginning with directly destroying Si_a-Si_s backbonds by a foreign H_2O molecule are much lower,the respective values are 19.0,16.7,and 24.8 kcal/mol.

对于先经过OH迁移致使O原子插入Si_a-Si_s backbond的氧化途径，OH迁移所克服的能垒依次为58.4、65.3和79.2 kcal/mol，而H_2O以O原子进攻Si_a位来打开Si_a-Si_s键进而使O原子插入的能垒则相对较低，仅为19.0、16.7和24.8 kcal/mol。

10EV and 100eV bombardments have two different influences on the behavior of surface atoms.

10eV、100eV粒子的轰击对表面原子的行为有两方面的影响：一方面，增强了表面原子形成二聚体的能力，使表面二聚体成键数量增加；另一方面，也使表面原子排列无序程度增加，非晶化倾向变得明显。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。