Neutron Spectroscopic Factors of ^7Li and Astrophysical ^6Li（n,γ）^7Li Reaction Rates

Angular distributions of the ^7Li（^6Li, ^6Li）^7Li elastic scattering and the ^7Li（^6Li, ^7Lig.s.）^6Li, ^7Li（^6Li, ^7Li0.48）^6Li transfer reactions at Ec.m. = 23.7 MeV are measured with the Q3D magnetic spectrograph. The optical potential of ^6Li ＋ ^7Li is obtained by fitting the elastic scattering differential cross sections. Based on the distorted wave Born approximation （DWBA） analysis, spectroscopic factors of ^7Li =^6Li n are determined to be 0.73 ± 0.05 and 0.90 ± 0.09 for the ground and first exited states in ^7Li, respectively. Using the spectroscopic factors, the cross sections of the ^6 Li（n, γ0,1）^7 Li direct neutron capture reactions and the astrophysical ^6Li（n, γ）^7 Li reaction rates are derived.     

Single-Proton Pickup Reaction of the Halo Nucleus ^6He on a ^9Be Target at 25 MeV/nucleon

The inclusive differential cross sections of the ^7 Li nucleus in a reaction induced by ^6He on a ^9Be target are measured at an incident energy of 25 MeV/nucleon. Finite-range distorted-wave Born approximation calculations suggest that these ^7 Li particles are formed in a direct single-proton pickup reaction ^9Be（^6He,^7 Li）^8Li. The experimental data can be well reproduced by taking into account of the contributions of both the ground states and the first excited states of ^7Li and ^8Li.     

Calculation of scattering parameters for ultracold 6Li-TLi elastic collisions＊

This paper theoretically studies the elastic scattering properties in a mixture of 6Li and 7Li atoms at cold and ultracold temperatures. Based on the constructed accurate interatomic potential of the triplet state for 6Li7Li mixture by the mass scaling method, it calculates the interspecies s-wave scattering lengths and the p-wave scattering lengths by the variable phase method and the semiclassical method, respectively. The scattering length is in good agreement with the experiment. The partial-wave and total cross sections are also calculated and a rich resonance structure is found.     

Calculation of scattering parameters for ultracold ~6 Li-~7 Li elastic collisions

This paper theoretically studies the elastic scattering properties in a mixture of 6 Li and 7 Li atoms at cold and ultracold temperatures.Based on the constructed accurate interatomic potential of the triplet state for 6 Li 7 Li mixture by the mass scaling method,it calculates the interspecies s-wave scattering lengths and the p-wave scattering lengths by the variable phase method and the semiclassical method,respectively.The scattering length is in good agreement with the experiment.The partial-wave and total cross sections are also calculated and a rich resonance structure is found.     

Phonon Dispersion in Equiatomic Li-Based Binary Alloys

The computations of the phonon dispersion curves （PDC） of four equiatomic Li-based binary alloys, namely Li0.5Na0.5, Li0.5K0.5, Li0.5Rb0.5 and Li0.5Cs0.5, to second order in the local model potential is discussed in terms of the real-space sum of Born von Karman central force constants. Instead of the concentration average of the force constants of metallic Li, Na, K, Rb and Cs, the pseudo-alloy atom （PAA） is adopted to compute directly the force constants of four equiatomic Li-based binary alloys. The exchange and correlation functions due to Hartree （H） and Ichimaru-Utsumi （IU） are used to investigate the influence of screening effects. The phonon frequencies of four equiatomic Li-based binary alloys in the longitudinal branch are more sensitive to the exchange and correlation effects in comparison with the transverse branches. However, the frequencies in the longitudinal branch are suppressed due to IU-screening function than the frequencies due to static H-screening function.     

Ultrathin Carbon Nanotubes for Efficient Energy Storage： a First-Principles Study

On the basis of first-principles density functional calculations, the present study sheds theoretical insight on ultrathin carbon nanotube （UCNT） and hydrogenated ultrathin carbon nanotube （HUCNT） for use as potential materials not only for Li-ion battery anode but also for high-capacity hydrogen storage. The highest Li storage capacities in UCNT and HUCNT can be of LiC4 and LiC4H2, respectively, which are higher than that in graphite and LiC6. Binding between Li （Ca） atoms and these materials are found to be enhanced considerably. Each Li （Ca） atom may bind multi-hydrogen molecules, and the adsorption energies are ideally suited for storing hydrogen under ambient conditions, and the predicted weight percentage of molecular hydrogen are in the range of 6.4-12 wt% exceeding the target set by the United States Department of Energy.     

Ab initio Monte Carlo shell model calculations for ~7Li and ~9Li low-lying spectra

The low-lying spectra of7 Li and9Li are investigated within an ab initio Monte Carlo Shell Model(MCSM) employing a realistic potential obtained via the Unitary Correlation Operator Method(UCOM). The MCSM calculations in a 4-major-shells model space for the binding energy and mass quadrupole moment of7, 9Li show good convergence when the MCSM dimension reaches 20. The excitation energy of the Jπ= 1/2-state for7 Li and the magnetic moments for7, 9Li ground states in the MCSM with a treatment of spurious center-of-mass motion are close to the experimental data. Correct level ordering of Jπ=3/2-and 1/2-states for7, 9Li can be reproduced due to the inclusion of three-body correlations in the MCSM+UCOM. However, the excitation energy of Jπ=1/2-state for9 Li is not reproduced in the MCSM mainly due to the lack of larger model space.     

DFT study of solvation of Li~+/Na~+ in fluoroethylene carbonate/vinylene carbonate/ethylene sulfite solvents for lithium/sodium-based battery

Choosing suitable solvent is the key technology for the electrochemical performance of energy storage device.Among them,vinylene carbonate(VC),fluoroethylene carbonate(FEC),and ethylene sulfite(ES)are the potential organic electrolyte solvents for lithium/sodium battery.However,the quantitative relation and the specific mechanism of these solvents are currently unclear.In this work,density functional theory(DFT)method is employed to study the lithium/sodium ion solvation in solvents of VC,ES,and FEC.We first find that 4VC-Li+,4VC-Na+,4ES-Li+,4ES-Na+,4FEC-Li+,and 4FEC-Na+are the maximum thermodynamic stable solvation complexes.Besides,it is indicated that the innermost solvation shells are consisted of 5VC-Li+/Na+,5ES-Li+/Na+,and 5FEC-Li+/Na+.It is also indicated that the Li+solvation complexes are more stable than Na+complexes.Moreover,infrared and Raman spectrum analysis indicates that the stretching vibration of O=C peak evidently shifts to high frequency with the Li+/Na+concentration reducing in nVC-Li+/Na+and nFEC-Li+/Na+solvation complexes,and the O=C vibration peak frequency in Na+solvation complexes is higher than that of Li+complexes.The S=O stretching vibration in nES-Li+/Na+solvation complexes moves to high frequency with the decrease of the Li+/Na+concentration,the S=O vibration in nES-Na+is higher than that in nES-Li+.The study is meaningful for the design of new-type Li/Na battery electrolytes.     

Pressure-broadened atomic Li(2s-2p) line perturbed by ground neon atoms in the spectral wings and core

Full quantum calculations are performed to investigate the broadening profiles of the atomic lithium Li(2s-2p) resonance line induced by interactions with ground Ne(2s~22p~6) perturbers in the spectral wings and core. The X~2Σ~+, A~2Π,and B~2Σ~+ potential-energy curves of the two first low lying Li Ne molecular states, as well as the corresponding transition dipole moments, are determined with ab initio methods based on the SA-CASSCF-MRCI calculations. The emission and absorption coefficients in the wavelength range 550-800 nm and the line-core width and shift are investigated theoretically for temperatures ranging from 130 K to 3000 K. Their temperature dependence is analyzed, and the obtained results are compared with the previous experimental measurements and theoretical works.     

Scientific and technological challenges toward application of lithium–sulfur batteries

Recent progress in improving Li–S batteries' cathodes, anodes, and electrolytes via different approaches is summarized. The poor conductivity of sulfur cathodes, the dissolution of polysulfide intermediates, and the high reactivity of metal Li anodes currently motivate a great deal of research. Urgent challenges concerning Li anodes are also emphasized.     

Ultracold collisions involving heteronuclear alkali metal dimers

We carry out the first quantum dynamics calculations on ultracold atom-diatom collisions in isotopic mixtures. The systems studied are spin-polarized 7Li + 6Li7Li, 7Li + 6Li2, 6Li + 6Li7Li, and 6Li + 7Li2. Reactive scattering can occur for the first two systems even when the molecules are in their ground rovibrational states, but is slower than vibrational relaxation in homonuclear systems. Implications for sympathetic cooling of heteronuclear molecules are discussed.     

Laser-catalyzed production of ultracold molecules: the 6Li+6Li7Li-->homega6Li-6Li+7Li reaction

We show that by using laser catalysis, we can employ translationally cold (Tr approximately 1.75 K) collisions to produce ultracold (0.01 mKhomega(6Li6Li7Li)*(1(4)A')-->homega6Li6Li+7Li reaction in the collinear approximation. Ultracold 6Li6Li product molecules are shown to be produced at an extraordinary yield of up to 99.97%, using moderate laser intensities of I=100 kW/cm(2)-10 MW/cm2.     

6Li and 7li solid-state NMR spectroscopy of nitrogen ceramic phases

Two nitrogen ceramic phases, the oxynitride LiSiON and the nitride LiSi2N3, have been studied by 6Li and 7Li NMR. Magic angle spinning (MAS) NMR experiments have been carried out at two magnetic field strengths (7.05 and 14.1 T). The spectra give evidence of the relative effects of the quadrupolar and chemical shift interactions. The electric field gradient tensor of both phases has been determined accurately by iterative fitting of the 6Li and 7Li MAS NMR line shapes at the two magnetic field strengths. Due to the fact that for 7Li the quadrupolar interaction is much larger than the chemical shift interaction, it is shown that neither the small chemical shift anisotropy nor the relative orientation of the two interaction tensors can be determined accurately by 7Li MAS NMR. For 6Li, the two interactions are comparable and the value of these parameters obtained from the fits of the 6Li experimental MAS line shapes are therefore much more reliable.     

Li原子修饰笼型Si6团簇的结构和储氢性能

利用杂化密度泛函B3LYP方法, 在6-311+G(d, p)基组水平上对Si6和Li修饰的Si6团簇的几何结构和电子性质及储氢性能进行模拟计算和理论研究. 结果表明, Si6团簇最低能量构型为笼型结构, 纯Si6团簇不能有效吸附氢分子. Li原子的引入显著改善了Si6团簇的储氢能力. 以两个Li原子端位修饰Si6团簇为载体, 其氢分子的平均吸附能为1.692~2.755 kcal/mol, 每个Li原子周围可以有效吸附五个氢分子, 储氢密度可达9.952wt%. 合适的吸附能和较高储氢密度表明Li修饰Si6团簇有望成为理想的储氢材料.     

Li原子修饰笼型Si_6团簇的结构和储氢性能

利用杂化密度泛函B3LYP方法,在6-311+G(d,p)基组水平上对Si_6和Li修饰的Si_6团簇的几何结构和电子性质及储氢性能进行模拟计算和理论研究.结果表明,Si_6团簇最低能量构型为笼型结构,纯Si_6团簇不能有效吸附氢分子.Li原子的引入显著改善了Si_6团簇的储氢能力.以两个Li原子端位修饰Si_6团簇为载体,其氢分子的平均吸附能为1.692~2.755 kcal/mol,每个Li原子周围可以有效吸附五个氢分子,储氢密度可达9.952 wt%.合适的吸附能和较高储氢密度表明Li修饰Si_6团簇有望成为理想的储氢材料.     

Multibody final states of the 6Li + 6Li reaction AT 97 MeV

Absolute coincidence cross sections were measured for the reactions ⁶Li + ⁶Li → 3α, ⁶Li(⁶Li, 2α), and ⁶Li (⁶Li, 2d), where the latter two represent $\text{N-}\text{body}\text{(N ≧ 4)}$ final states. Broad peaks from the ⁶Li (⁶Li, 2α) reaction are well described by a double spectator pole (DSP) model utilizing a Hulthén wave function, whereas near 40 MeV the DSP peaks are much narrower than predicted. A broad peak in the 3α final-state spectrum, attributed to a single-spectator pole (SSP) process, is well described with the same wave function. The SSP is the principal mechanism for the 3α reaction, in contrast to data near 40 MeV which show that sequential decay from ⁸Be levels is dominant.     

Measurement of the ~2H(~7Be,~6Li)~3He reaction rate and its contribution to the primordial lithium abundance

In the standard Big Bang nucleosynthesis(SBBN) model, the lithium puzzle has attracted intense interest over the past few decades, but still has not been solved. Conventionally, the approach is to include more reactions flowing into or out of lithium, and study the potential effects of those reactions which were not previously considered.~7Be(d,~3He)~6Li is a reaction that not only produces~6Li but also destroys~7Be, which decays to~7Li, thereby affecting~7Li indirectly. Therefore, this reaction could alleviate the lithium discrepancy if its reaction rate is sufficiently high.However, there is not much information available about the~7Be(d,~3He)~6Li reaction rate. In this work, the angular distributions of the~7Be(d,~3He)~6Li reaction are measured at the center of mass energies Ecm = 4.0 Me V and 6.~7Me V with secondary~7Be beams for the first time. The excitation function of the~7Be(d,~3He)~6Li reaction is first calculated with the computer code TALYS and then normalized to the experimental data, then its reaction rate is deduced. A SBBN network calculation is performed to investigate its influence on the~6Li and~7Li abundances. The results show that the~7Be(d,~3He)~6Li reaction has a minimal effect on~6Li and~7Li because of its small reaction rate. Therefore,the~7Be(d,~3He)~6Li reaction is ruled out by this experiment as a means of alleviating the lithium discrepancy.     

Formation of positive cluster ions Li(n) Br (n = 2-7) and ionization energies studied by thermal ionization mass spectrometry

Clusters of the type Li(n)X (X = halides) can be considered as potential building blocks of cluster-assembly materials. In this work, Li(n)Br (n = 2-7) clusters were obtained by a thermal ionization source of modified design and selected by a magnetic sector mass spectrometer. Positive ions of the Li(n)Br (n = 4-7) cluster were detected for the first time. The order of ion intensities was Li(2)Br(+) > Li(4)Br(+) > Li(5)Br(+) > Li(6)Br(+) > Li(3)Br(+). The ionization energies (IEs) were measured and found to be 3.95 ± 0.20 eV for Li(2)Br, 3.92 ± 0.20 eV for Li(3)Br, 3.93 ± 0.20 eV for Li(4)Br, 4.08 ± 0.20 eV for Li(5)Br, 4.14 ± 0.20 eV for Li(6)Br and 4.19 ± 0.20 eV for Li(7)Br. All of these clusters have a much lower ionization potential than that of the lithium atom, so they belong to the superalkali class. The IEs of Li(n)Br (n = 2-4) are slightly lower than those in the corresponding small Li(n) or Li(n)H clusters, whereas the IEs of Li(n)Br are very similar to those of Li(n) or Li(n)H for n = 5 and 6. The thermal ionization source of modified design is an important means for simultaneously obtaining and measuring the IEs of Li(n)Br (n = 2-7) clusters (because their ions are hermodynamically stable with respect to the loss of lithium atoms in the gas phase) and increasingly contributes toward the development of clusters for practical applications.     

H2在Li掺杂Al6Si+上吸附的理论研究

本文利用密度泛函理论的B3LYP/6-31G(d, p)和组态相互作用的QCISD/6-31G(d, p)研究了Al6Si+和Al6SiLi+团簇的几何和电子结构及其对H2分子的吸附,两种不同方法计算的H2分子在团簇上的吸附能非常一致。H2分子在Al6Si+团簇上的吸附能仅为-0.018 eV,Al6Si+团簇中掺杂Li原子可以明显增强其对H2分子的吸附。Al6SiLi+团簇吸附一个H2分子的吸附能可以达到-0.157 eV,吸附五个H2分子的平均吸附能为-0.088 eV。态密度和自然键轨道分析表明,电荷从Li原子向Si原子转移,H2分子在带正电的Li离子产生的电场中发生极化,从而在静电相互作用下吸附在Li原子周围。     

Low temperature specific heat of molecular rings: a study on the effects of the internal guest substitution and on the lattice contribution

The effects of the internal guest substitution within hexa-iron molecular rings (Na:Fe6 and Li:Fe6) have been investigated by means of low temperature specific heat (LTSH) measurements. By changing Na to Li as central metal ion, the Schottky anomaly shifts towards lower temperatures. The data analysis is supported by the study of the LTSH of the non-magnetic Na:Ga6 compound which has the same core structure as the iron rings. For the non-magnetic Na:Ga6, significant deviations from the simple Debye law were found and the use of conventional C vs. T fitting curves is critically discussed. The singlet-triplet energy gap ( K) and its zero-field splitting ( K) evaluated from the magnetic contribution of the Li:Fe6 LTSH are compared to values estimated by high field torque magnetometry. Received 25 November 1999