Molecular structure,vibrational spectroscopic and chemical reactivity of nematogenic p-n-alkylbenzoic acids: A comparative computational analysis

Molecular structure and vibrational spectroscopic studies of higher homologous series nematogenic p-n-alkylbenzoic acids (nBAC) that have 6 (6BAC) and 7 (7BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6-31++G (d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the levels. A comparision of chemical reactivity such as HOMO (E_H), LUMO (E_L) energies, energy gap (E_g), ionization energy (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that the decrement has occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding enhancing the stability of liquid crystal materials by maintaining the conductivity.     

Li3N、Mg3N2、Ca3N2催化作用的比较和分析

 Li₃N、Mg₃N₂和Ca₃N₂是高温高压下以hBN为原料合成cBN的催化剂。在实验中发现它们对常压高温下生成hBN的反应也表现出催化作用。对比了三种氮化物催化效果的差异，发现三种氮化物都只有在熔融状态下才能表现出催化效果，以及三种氮化物对生成hBN反应的催化效果与它们在高温高压下合成cBN反应的催化效果次序相似。提出了对合成hBN有催化作用的化合物也将对合成cBN表现出催化作用的观点。     

采用MSDI严格角动量投影46Ti、48Cr形变HF谱

采用修正的表面δ相互作用(MSDI),以球形壳模型单粒子态作基矢,对fp壳层区偶偶核⁴⁶Ti、⁴⁸Cr进行形变Hartree–Fock(HF)计算,并用形变HF单粒子态构造Slater行列式波函数,即形变HF内禀态,然后对其实施严格角动量投影程序,得到比较合理的结果.     

Photoelectron spectroscopic study of Li oxides on Li over-deposited V2O5 thin film surfaces

The Li oxides species formed on Li over-deposited V₂O₅ thin film surfaces have been studied by using X-ray and UV induced photoelectron spectroscopy (XPS and UPS). The photoelectron spectroscopic data show that the Li over-deposited V₂O₅ system itself is not stable. Further chemical decomposition reactions are taken place even under UHV conditions and lead to form Li₂O and Li₂O₂ compounds on the surface. The formation of Li₂O₂ causes to arise an emission line at about 11.3 eV in the valence band spectra.     

Li(AlxCo1-x)O2晶体中Co3+电子态的变化及对结构演化的影响

研究了应用于锂二次电池正极的新型高能量密度存贮材料Li(AlxCo1-x)O2 (x=01—05)的磁性.发现Al3+的掺杂可导致Co3+中d电子自旋态发生变化，即有部分d电子进入高自旋态.伴随Co3+中电子状态的改变，材料结构演化也发生了相应变化，表现为c/a比增大明显减缓，较好地解释了材料结构对Vegard定律的正偏离.这对材料的微观结构与性能设计具有重要意义. 关键词： 锂电池材料 Li（AlxCo1-x）O2 磁性 自旋态 结构演化     

Metallization of U3O8via catalytic electrochemical reduction with Li2O in LiCl molten salt

The concept of a novel electrochemical reduction process for the treatment of spent nuclear fuels in Li₂O-LiCl molten salt was proposed and fresh tests using U₃O₈ powder were carried out to elucidate the reaction mechanism and verify the feasibility of the process. Electrolysis of Li₂O and reduction of U₃O₈ powder took place simultaneously at the cathode part of the electrolysis cell via a catalytic EC mechanism and the conversion of U₃O₈ to U metal was more than 99%. This revised version was published online in June 2006 with corrections to the Cover Date.     

Investigation of the Li1+xV3O8 electrode–organic electrolyte interface by scanning photoelectron microscopy

To investigate the formation of a solid electrolyte interface (SEI) on the Li_1+xV₃O₈ electrode surface in the thermodynamic stability range of the organic electrolyte, we applied scanning photoelectron microscopy (SPEM) to a pristine electrode and to an electrode after ten cycles. The F K-edge absorption spectrum of the cycled electrode showed that LiF forms on the electrode surface during the lithium insertion–extraction process in the Li_1+xV₃O₈/Li cell. The photoelectron spectrum for the cycled electrode showed intense spectral features corresponding to Li 1s, F 2s, F 2p, and P 2p electron signals, whereas these spectral features were of negligible intensity for the pristine electrode. The above results give strong support for the formation of an SEI that consists of LiF and compounds containing phosphorus during operation of the battery. The SPEM images also revealed that the fluorine distribution on the surface of the cycled electrode was inhomogeneous.     

一类广义Liénard系统解的有界性

研究了一类广义 Liénard系统dxdt=p(y) -F(x) ,　 dydt=-g(x) (E)解的有界性 .首先获得了系统 (E)存在无界解的两个新的充分条件 ,然后获得系统 (E)所有解正向有界的若干充分条件和充要条件 ,所获结果改进和扩展了文 [1 -2 ]中的相应结果 .     

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介绍了中国氦冷球床实验包层模块(CHHCSBTBM)设计中固体氚增殖剂陶瓷球的功能要求。考虑正硅酸锂(Li4SiO4)作为第一候选材料。对其陶瓷粉体的制作方法、微球成型方法和微球中氚的释放、辐射稳定性等进行了简要介绍,并概述了我国在固体氚增殖剂研究方面已经开展的工作。     

一类具时滞的Liénard型方程的周期解

考虑一类具时滞的 Liénard型方程x+f[x(t) ]x(t) +g[t,x(t-τ(t) ) ]=p(t) =p(t+T) ,利用重合度理论 ,获得了此方程至少存在一个 T周期解的充分条件