单原子性

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

Also, we can find that the diameter of carbon nanotubes affects the structure of Na nanowire obviously. In the carbon nanotube (4,4), the Na nanowire is monatomic linear strcture, while it is of helicity and larger diameter.

且碳纳米管的直径对纳米线的直径及结构有明显的影响，碳纳米管(4，4)中得到的纳米线为单原子排列的直线结构，而碳纳米管(6，6)中得到的纳米线则为直径较大的、带有一定螺旋性的线性结构。

For the first time, connected the optical characters and its components and density of jadeite. The additivity of refractivity extend the application on single mineral to jadeite which with some components, and illuminates the refractivity should be increased while C〓 increased.

首次将翡翠的光学性质与其成分、密度等联系起来，计算了翡翠中硬玉的理论折射率，折射率的加和性将适用于单矿物的理论推广于具多种矿物组合的翡翠，推导了硬玉的折射率与晶体结构和原子结构的关系，指出C〓在晶体中含量的增加会引起折射率的增高。

Provided are carbide derived carbon materials prepared by thermochemically reacting carbide compounds and a halogen containing gas and extracting all atoms of the carbide compounds except carbon atoms, wherein the intensity ratios of the graphite G band at 1590 cm -1 to the disordered-induced D band at 1350 cm-1 are in the range of 0.3 through 5 when the carbide derived carbon is analyzed using Raman peak analysis, wherein the BET surface area of the carbide derived carbon is 1000 m 2 /g or more, wherein a weak peak or wide single peak of the graphite (002) surface is seen at 2 = 25 DEG when the carbide derived carbon is analyzed using X-ray diffractometry, and wherein the electron diffraction pattern of the carbide derived carbon is the halo pattern typical of amorphous carbon when the carbide derived carbon is analyzed using electron microscopy.

提供了得自碳化物的碳，其通过热化学反应碳化物化合物和含卤族元素的气体并提取除了碳原子之外的碳化物化合物的全部原子制备，其中当使用拉曼峰分析法分析该得自碳化物的碳时，在1590cm -1 的石墨G波段与在1350cm -1 的无序引发的D波段的强度比为0.3至5，其中该得自碳化物的碳的BET表面积是1000m 2 /g或更大，其中当使用X射线衍射法分析该得自碳化物的碳时，在2θ＝25°观察到石墨(002)面的弱峰或宽单峰，以及其中当使用电子显微法分析该得自碳化物的碳时，得自碳化物的碳的电子衍射图是代表无定形碳的晕图案。该发射体具有良好的均匀性和长寿命。可以使用比用于生产常规碳纳米管的方法更廉价的方法制备发射体。

They weren't aggressive, but I yelled and threw a rock in their direction to get them off the trail and away from me, just in case.

他们没有侵略性，但我大喊，并在他们的方向扔石头让他们过的线索，远离我，以防万一。

In slot 2 in your bag put wrapping paper, quantity does not matter in this case.

在你的书包里槽2把包装纸、数量无关紧要。