Study on corrosion effect of Pt on Ti alloys by recursion method Liu Guili （College of Constructional Engineering, Shenyang University of Technology, Shenyang 110023, China） Abstract: The electronic structure parameters of pure Ti and TiPt alloy, such as density of states, Fermi energy level, environment-sensitive embedding energy, order energy, have been calculated by recursion method.
采用递归法计算了Ti及Ti合金的电子态密度、环境敏感镶嵌能、费米能级和格位能等电子结构参量。
The law of electronic proeties are strongly dependent on the structure of clusters and change with the size of clusters can be used to determine the low-lying structures, and also can explain the...
标 签 Ag团簇密度泛函理论几何结构原子化能电子亲和能电离势费米能级 Ag clusters Density Functional Theory Geometrical structure Atomization energy Ionization potential Fermi level
The Fermi energy level decreased and surfaceCr, work function increased, so the corrosion resistance of NiTi alloy was improved.
这进一步说明表面氧化使NiTi合金的抗腐蚀能力得到增强，毒性离子的释放量减少。
The Fermi energy level decreased and surface work function increased, so the corrosion resistance of NiTi alloy was improved.
表面电荷分布、键级和态密度的计算结果一致说明，当碳或氮离子掺杂于〓金红石结构中时，由于钛与碳和氮之间发生相互作用，引起金红石表面电子结构的变化，费米能级降低，表面功函数增大，使电子的离去更加困难，从而使其抗腐蚀能力增强，同时，表面负电荷增加，抑制了〓离子在氧化物表面的吸附，抗点腐蚀的能力也得到了提高，从理论上对实验事实进行了解释。
The analysis of the electronic structure shows that the strong interactions between H and metals (especially H-1s and Ti-3d) result in a split of the hydrogen energy level near the Fermi energy level.
在F阴离子掺杂替代氢化物中的部分氢提高体系放氢性能的基础上，用Ti取代Na4Mg4H11F中的部分Na。电子结构分析显示，F和Ti共掺杂后，氢的1s能级与Ti的3d能级强的交互作用导致原来靠近费米能级的氢的能级分为两部分。
The results show that the molecular geometry is strongly dependent on the field strength and behaves asymmetrically to the directions of the external electric field; with increasing the external electric field, HOMO energy level, LUMO energy level and Fermi energy level are decreasing.
结果表明，分子结构与外电场有着强烈的依赖关系，且对电场方向的依赖呈现出不对称性；随着正向电场的增大，HOMO能级、LUMO能级和费米能级是减小的，能隙是先增大后减小；红外光谱和谐振频率是增大的，而频率间隔是不断减小的。
The electronic structure parameters of pure Ti and TiPt alloy, such as density of states, Fermi energy level, environment-sensitive embedding energy and order energy have been calculated by recursion method.
刘贵立 沈阳工业大学建筑工程学院，沈阳 110023采用递归法计算了Ti及Ti合金的电子态密度、环境敏感镶嵌能、费米能级和格位能等电子结构参量。
For the Ti-riched alloy, Nb not only reduces the electron density of Ti atom near Fermi energy level, but also enhances the interactions between Al electrons and O electrons.
对于富Ti的TiAl金属间化合物体系，Nb原子取代Ti晶格位置后，减小了Ti费米能级处的电子密度，削弱了Ti原子与O原子间的相互作用；同时增强了Al原子中s电子和O原子中p电子的相互作用。
The electronic structure (Fermi energy level, structure energy, environment sensitive embedding energies etc) of αTi grains, edge dislocation and the crack were calculated by using Recursion method. The effect of alloys element Mo and V on βphase atomic binding energy was calculated and analyzed.
利用递归法计算了位错、裂纹及α相晶粒的电子结构（费米能级、结构能、环境敏感镶嵌能等），计算并分析了合金元素Mo、V对β相原子结合能的影响。
In superconducting state, the electron intensity of field emission energy distribution has an extra peak near the Fermi level.
特别的是，在超导的状态下，铌的场发射电子能量分布会在费米能量附近有特别大的电流密度。
A model of three-dimensional asymmetric square potential well is given, and some properties of the two-dimensional electron gas in semiconductor quantum well are studied the quantum energy level and Fermi energy are obtained, and discussed.
利用提出的三维不对称方势阱模型，对半导体量子阱中二维电子气的性质进行了研究，确定其量子能级和费米能量，并对有关结果进行了讨论。
Finally, according to the concept of quasi-heterojunction the Fermi energy level pinning on the surface is discussed.
从准异质结的概念出发，讨论了表面费米能级钉扎现象。
A criterion for superconductivity is given and a new method of measuring the Fermi energy level is proposed for semiconductors exhibiting superconductivity.
2）推导出了一个超导判据，说明重掺杂（n型）是半导体获得超导性的必要条件；3）提出了一种测量超导性半导体中费密能级与杂质能级相对位置的新方法。
Furthermore, we find the effect of f energy levels displacement relative to Fermi energy level and s-f hybridization increase due to applying pressure are of benefit to S-wave superconductors, but not of benefit to P-wave superconductor.
同时也发现由于加压使得系统的f能级与费密能级的相对移动和f电子与导带电子杂化的增加对S波超导有利，而对P波超导不利。
Temperature characteristics of the Fermi energy level and the minority-carrier concentration in the heavily doping silicon
重掺杂硅费米能级和少数载流子浓度的温度特性分析
The interaction has resulted in the energy level shifts and the new structure below fermi energy Ef.
这3种相互作用导致体系能级移动，并出现新的能级结构；
The conducting process of a - C: H: N films was discussed accord-ing to the dependence of electrical conductivity on temperature in the range 77~300K. The densities of the states at the Fermi energy level were estimated.
在77～300K温度范围内，测量了a－c：H：N薄膜电导率与温度的依赖关系，讨论了其导电过程，估算了费米能级的态密度。
Fermi energy level in VH is weaker than that in VH_2, which proves that VH is more stabilization, and explains the reason why H_2 is not all released.
VH比VH2的费米能级低，说明VH更稳定。解释了VH2中的氢不能全部放出的原因。
Average - Bond - Energy and Fermi Level on Metal-Semiconductor Contacts
金属-半导体超晶格中的金属费米能级和半导体平均键能
Average-bond-energy and Fermi Level on Free Electronic Band
自由电子能带中的平均键能与费米能级