AunLa(n=1~8)团簇的密度泛函研究简

采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好.     

SimCn （m+n≤7）团簇的密度泛函研究

使用密度泛函理论（DFT）的杂化密度泛函B3LYP方法在6-31G*基组水平上对Si_mC_n（m+n≤7）团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构. 并对最稳定结构的平均结合能（E_b）,二阶能量差分（Δ₂E）和能隙（E_g）等进行了理论研究. 结果表明,随着原子个数的增加,SiC二元团 关键词： mC_n （m+n≤7）团簇')" href="#">Si_mC_n （m+n≤7）团簇 密度泛函理论 结构与性质     

Density functional study of Agn-1Y (n=2-10) clusters

Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-1Y (n=2-10) clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Ag_n and Ag_n-1Y (n=2-10) clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Ag_n clusters are greatly changed. In addition, the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-1Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.     

AunLa(n=1-8)团簇的密度泛函研究

采用密度泛函理论（DFT）中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了AunLa (n=1-8)团簇的几何结构。计算并讨论了基态结构稳定性及电子性质。结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合。团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好。     

Density functional theory study of Mg_2Ni_n(n= 1–8) clusters

The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.     

CALCULATION OF THE FINE STRUCTURE OF OXYGEN-LIKE IONS USING THE POLARIZATION POTENTIAL FUNCTION

We have calculated the forbidden transition energies and magnetic dipole transition probabilities of 2s²2p⁴(³P₁－³P₂) and 2s²2p⁴ (³P₀－³P₁) of oxygen-like isoelectronic sequences (Z=10－32) by a method of polarization potential correction. The transition energies show good agreement with experiment and are much better than the calculations in the literature. These results also illustrate that it is feasible to use the dipole expansion of the polarization potential to deal with some dynamic and non-dynamic effects in the central field approach. The relation of polarizability and cut-off radius with atomic number is discussed. We also give the fitted formula between the polarizability α₁ and atomic number Z as α₁=0.73429-9.56644×10^-4Z+7.43016×10^-5Z^{2-2.53298×10-6Z3+2.08306×10-8Z4.}     

类氦离子V21+精细能级结构及跃迁光谱的相对论计算

采用加轨道极化修正的相对论多组态Dirac-Fock方法,计算了类氦离子 V21+的跃迁几率和跃迁波长,所得结果与实验值吻合,比较了极化对能级、能级间隔 和不同类型跃迁的影响,并讨论了轨道极化修正函数。     

椭圆空气孔矩形结构光子晶体光纤的高双折射及限制损耗分析

提出了以包层为椭圆空气孔的矩形结构光子晶体光纤,采用有限元法分析了光子晶体光纤的双折射和损耗特性.研究表明:当光子晶体光纤中心缺失两个空气孔,即Λx=1.0μm,Λy=2.0μm时,在1.55μm处双折射可以达到1.98×10-2;在芯区引入小的椭圆空气孔时,双折射与引入椭圆空气孔的大小、长短轴的比例和空气孔的位置有关;芯区引入空气孔后,使光模场发生了形变,同时减少了向包层的泄漏,其损耗相比未引入空气孔小;增加包层的层数,发现包层层数对光纤双折射和损耗几乎没有影响,当包层层数N4时,损耗小于10-3量级.     

光子晶体中掺杂激活杂质的光增益研究

本文借助光子晶体中二能级原子的自发辐射理论说明缺陷态局域场存在的必然性以及局域场基本性质,为研究掺杂自发辐射的内在规律提供了理论依据,在此基础上,将自发辐射理论与数值模拟相结合,在缺陷介质中掺入和未掺入激活杂质时,数值模拟研究一维光子晶体的掺杂局域场特征以及受激辐射增强和透射率大于1现象与光子带隙边缘群速度异常和掺杂层复有效折射率负的虚部之间的内在规律,由此说明如在光子晶体的缺陷介质中掺入激活杂质,复有效折射率具有负的虚部,光子禁带中会出现品质因子非常高的杂质态,具有很大的态密度,这样便可实现自发辐射的增强,出现较强的受激辐射放大,在带隙的边缘处,光子晶体的群速度较小或群速度异常,受激辐射放大最容易出现在靠近光子带隙的边缘。     

类氢离子Mg11+, Al12+光谱参数的理论计算及在温度诊断中的应用

采用“多功能相对论原子结构计算程序”GRASP2(1992),分别计算了类氢离子Mg11+,Al12+能级之间电偶跃迁(E1)的波长、几率和振子强度,其中跃迁波长值与实验值相吻合。充分利用计算结果,采用等电子线率法对文献[4]的谱线强度比测温实验进行理论上的探讨,即利用原子序数相差不大(D Z= 1, 2)的两种示踪原子相同离化态的同种跃迁谱线进行电子温度诊断,以期望提高测温精度。