Static electric dipole polarizability of lithium atoms in Debye plasmas

<正>The static electric dipole polarizabilities of the ground state and n≤3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium.The plasma screening of the Coulomb interaction is described by the Debye-H（u|¨）ckel potential and the interaction between the valence electron and the atomic core is described by a model potential.The electron energies and wave functions for both the bound and continuum states are calculated by solving the Schrodinger equation numerically using the symplectic integrator.The oscillator strengths,partial-wave,and total static dipole polarizabilities of the ground state and n≤3 excited states of the lithium atom are calculated.Comparison of present results with those of other authors, when available,is made.The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions,especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a₀,which is associated with the Cooper minima.     

锂原子里德伯态能级的精细结构分裂

对锂原子的四体问题的哈密顿算符进行幂级数展开,通过计算原子实的 极化(包括偶极矩,四极矩至八级电极矩)对能级的贡献,同时考虑相对论效应和LS耦合以 及有效势的高阶修正,求得了锂原子里德伯态的能级位移和能级公式。用此公式计算N=5～1 2,L=4～9,J=L±1/2的相关的精细结构位移以及能级间隔,并与有关实验结果进行了比较 。     

热锂束荧光探测电子密度

使用基于锂原子与电子碰撞激励产生荧光以测量电子密度的新方法,并用CCD摄象机和S20光电倍增管同时观察了锂原子6708?(²P⁰—²S)的荧光信号,并从光强分布曲线推算出电子密度的径向分布。 关键词：     

Absorption and Recurrence Spectra of Nonhydrogenic Rydberg Atom Near a Metal Surface

Multielectron to theoretical treatments atoms near a metal surface are essentially more complicated than hydrogen atom with regard By using the semicalssical dosed orbit theory generalized to the multielecton atoms, we study the dynamical properties of the Rydberg lithium atom near a metal surface. The photoabsorption spectra and recurrence spectra of this system have also been calculated. Considering the effect of the ionic core potential of the Rydberg lithium atom, the number of the closed orbits increases, which leads to more peaks in the recurrence spectra than the case of hydrogen atom near a metal surface. This result shows that the core-scattered effects play an important role in nonhydrogenic atoms. This study is a new application of the closed-orbit theory and is of potential experimental interest.     

Theoretical study of the diffusion of lithium in crystalline and amorphous silicon

The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.     

激光场中锂原子发射的电离阈值以下低阶谐波的研究

利用单电子近似下锂原子精确的模型势,通过数值求解三维含时薛定谔方程的方法,研究了锂原子在激光场中发射低阶谐波的性质,研究结果表明,对于锂原子电离阈值以下的低阶谐波,除了通常的奇次谐波外,还有侧峰结构出现,运用同步压缩变换技术(SST)分析这些低阶谐波的辐射特性,我们发现这些侧峰是由原子在激光场中的缀饰态之间的跃迁和无场下激发态到基态的跃迁组成的,如果当激光脉冲结束后,仍有发射的侧峰,其位置与主峰之间的能量差可以用来估算原子激发态在激光场中的最大Stark移动.     

Lithium intercalation complexes of layered transition metal dichalcogenides: An NMR survey of physical properties

NMR studies of lithium intercalation complexes of layered disulfides and diselenides of Group IVb and Vb transition metals establish that the inclusion of a guest lithium atom between the host dichalcogenide layers is accompanied by the donation of approximately one electron to the host. Measurements of the electrostatic and magnetic interactions between the lithium atom and the host and the rate of lithium atom motion are discussed.     

The fine structure splitting of the level of lithium in Rydberg states

The Hamiltonian of the four-body problem for a lithium atom is expanded in series. The level shift and level formula of a lithium atom in Rydberg states are achieved by means of the calculation of polarization of the atomic core (including the contribution of dipole, quadrupole and octupole components). We also consider the effect of relativity theory, the orbital angular momentum L and the spin angular momentum S coupling scheme (LS coupling) and high-order correction of the effective potential to the level shift. The fine structure splitting (N=5-12, L=4-9, J=L±1/2) and level intervals in Rydberg states have been calculated by the above-mentioned formula and compared with recent experimental data.     

Broadening and shift of lines of the principal series of neutral lithium atom produced by collision with helium and argon

Collision broadening and shift produced by argon and helium have been determined in absorption at low pressures for lines of the main series of neutral lithium. The experimental profiles were corrected for instrumental distortions. The actual line profile is well represented by a Voigt function. The collision-broadening and shift rates were derived from the measurements. The experimental data were analyzed by using the impact theory and the Lennard-Jones potential. Interatomic potential constants were thus determined for an excited state Li(I) atom interacting with a ground state Ar or He atom. We have compared experimentally-determined potentials with theoretical “pseudo-potential” curves.     

微波场中里德堡锂原子的高激发跃迁

运用含时多态展开方法研究微波场中里德堡锂原子高激发态的性质,得到锂原子在微波场中的跃迁几率,实现对量子态的操纵与控制。结果表明：选择合适的振幅、频率等参数,可以实现布居数在量子态之间的完全跃迁。     

Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14

ABSTRACT

The lowest energy structure of Li₁₅ cluster is a capped double centred square antiprism sharing a square face. Interestingly, when a lithium atom is substituted by a transition-metal atom TM (TM?=?Sc, Ti, V, Y, Zr, Nb, Hf, Ta and W), the lowest energy structure is found to be cage-like with a D_6d symmetry, where the outer cage is composed by fourteen lithium atoms with an endohedral transition-metal atom. The unique structures are confirmed by CALYSPO structure prediction method code and density-functional theory calculations. Superatomic properties are confirmed in all the D_6d clusters. Energy calculations predict that they are very stable, and their stability is further enhanced by the large gaps of the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO–LUMO gaps). Our findings offer potential applications in building blocks for assembling materials with superatoms.     

锂原子的高激发态能级计算及其在微波场中的布居动力学过程

利用B样条技术,设计了一种计算高激发原子能级结构的方法,计算了高激发锂原子的能级结构,并研究了里德堡锂原子在微波场中的布居动力学过程。     

锑烯吸附金属Li原子的密度泛函研究

锑烯(antimonene)是继石墨烯和磷烯之后出现的新型二维材料,在锂离子电池等领域受到关注.本文基于第一性原理的密度泛函理论,计算研究了锑烯对Li原子的吸附特性,包括Li原子的最稳定吸附构型、吸附密度以及吸附Li原子的扩散路径.结果表明:Li原子最稳定的吸附位置位于谷位,即底层Sb原子之上、顶层三个Sb原子中心位置,吸附能为1.69 eV,吸附距离为2.81?;能带计算发现,锑烯为带隙宽度1.08 eV的间接带隙半导体,吸附Li原子后费米能级上升进入导带,呈现出金属性;原子分波态密度分析发现, Sb原子的p电子态和Li原子的p和s电子态形成明显的共振交叠,表现出杂化成键的特征;随着吸附Li原子数量增加,锑烯晶格结构和电子结构发生较大变化.通过微动弹性带方法计算发现, Li原子在锑烯表面的扩散势垒为0.07 eV,较小的势垒高度有利于快速充放电过程.     

On the chemisorption of hydrogen on lithium clusters

Ab-initio Hartree-Fock calculations for hydrogen atoms chemisorbed on lithium clusters have been performed using a basis which includes p-functions. No penetration of the hydrogen atom beyond the surface of the cluster was observed. The distance between the hydrogen atom and the nearest lithium atoms of the cluster becomes larger as the coordination number increases.     

Theoretical prediction of borophene monolayer as anode materials for high-performance lithium-ion batteries

Three morphologies of two-dimension Boron with metallicity have been successfully synthetized by experiments. To access the potential of β₁₂ borophene (□) and χ₃ borophene monolayer (◇) as anode materials for lithium ion batteries, first-principles calculations based on density functional theory (DFT) are performed. Lithium atom is preferentially absorbed over the center of the hexagonal B atom hollow of β₁₂ and χ₃ borophene monolayer. The fully lithium storage phase of β₁₂ and χ₃ borophene monolayer corresponds to Li₈B₁₀ and Li₈B₁₆ with a theoretical specific capacity of 1983 and 1240 mA h g^?1, respectively, much larger than other two-dimension materials. Interestingly, lithium ion diffusion on β₁₂ borophene (□) monolayer is extremely fast with a low-energy barrier of 41 meV. Meanwhile, lithiated-borophene monolayer shows enhanced metallic conductivity during the whole lithiation process. Compared to the buckled borophene (△), the extremely enhanced lithium adsorption energy of β₁₂ and χ₃ phase with vacancies weakens lithium ion diffusion. Therefore, it is important to control the generation of vacancy in the buckled borophene (△) anode for lithium ion batteries. Borophene is a promising candidate with high capacity and high rate capability for anode material in lithium ion batteries.     

Lithium absorption on single-walled boron nitride,aluminum nitride,silicon carbide and carbon nanotubes: A first-principles study

Using the DFT-B3LYP calculations we investigate the adsorption of Li atom on CNT, BNNT, AlNNT and SiCNT. We found that Li atom can be chemisorbed on zig-zag SiCNT with binding energy of −2.358 eV and charge transfer of 0.842 |e|, which are larger than the results of other nanotubes. The binding energy of Li on SiCNT is foun to be stronger than activation energy barrier indicating that Li metal could be well dispersed on SiCNTs. Furthermore, the average voltage caused by the lithium adsorption on SiCNT demonstrated that SiCNTs could exhibit as a stable anode similar to the lithium metal anode. The binding nature has been rationalized by analyzing the electronic structures. Our findings demonstrate that Li-BNNT, Li-SiCNT and Li-AlNNT systems exhibit spin polarized behaviors and can fascinating potential application in future spintronics. Also, Li-SiCNT system with rather small band gap might be a promising material for optical applications and active molecule in its environment.     

甲醇锂和乙醇锂拉曼光谱的密度泛函理论研究

前人研究证明在烷氧基锂(ROLi)中锂原子直接和氧原子相连而形成O-Li健,作者依此构造出甲醇锂和乙醇锂的分子构型.目前在实验和理论计算上都尚无对甲醇锂和乙醇锂分子的拉曼光谱的报道.文章用密度泛函珲论中的B3LYP混合泛函联合6-31G(d,p)基函数组进行了这两个分子的结构优化得到其平衡构型.基于此平衡构型计算出甲醇锂和乙醇锂的振动频率和拉曼光谱,对计算所得的振动频率进行了简正坐标分析,根据各频率的势能分布进行了全面的归属指认,旨在为用拉曼光谱技术研究和分析锂离子电池固体电解质膜(SEI膜)组分提供更多的理论依据.     

氢、氮、铍、锂原子在缺陷富勒烯C_x(X=58～62)中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注.我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越.根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理.     

氢、氮、铍、锂原子在缺陷富勒烯CX（x=58-62）中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注。我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越。根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理。     

碱金属原子量子亏损的微扰WKB计算

提出一个新的点电荷模型，用以模拟碱金属原子中原子实的电场性质，并用微扰ＷＫＢ法给出了量子亏损Δ的计算式。此式可反映量子亏损的实验规律。以锂、钠为例，对理论值和实验值的变化趋势进行了比较和讨论。