Ab-initio molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.

     

Transition‐metal‐catalyzed reactions of 5‐methylene‐2‐oxazolidinone and 5‐methylene‐1,3‐thiazolidine‐2‐thione with isocyanates

5‐Methylene‐2‐oxazolidinone (1) and 5‐methylene‐1,3‐thiazolidine‐2‐thione (4) react with various isocyanates to give the corresponding urethanes 3 and 5 in high yields in the presence of palladium(0) or palladium(II) catalyst under mild reaction conditions. A mechanism is proposed. Copyright © 2003 John Wiley & Sons, Ltd.     

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.     

Electrochemical behavior of Li intercalation processes into a Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2 cathode

Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂ (X=0.17, 0.25, 0.33, 0.5) compounds are prepared by a simple combustion method. The Rietvelt analysis shows that these compounds could be classified as having the α-NaFeO₂ structure. The initial charge-discharge and irreversible capacity increases with the decrease of x in Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂. Indeed, Li[Ni_0.50Mn_0.50]O₂ compound shows relatively low initial discharge capacity of 200 mAh/g and large capacity loss during cycling, with Li[Ni_0.17Li_0.22Mn_0.61]O₂ and Li[Ni_0.25Li_0.17Mn₀.₅₈]O₂ compounds exhibit high initial discharge capacity over 245 mAh/g and stable cycle performance in the voltage range of 4.8 -2.0 V. On the other hand, XANES analysis shows that the oxidation state of Ni ion reversibly changes between Ni²⁺ and about Ni³⁺, while the oxidation state of Mn ion sustains Mn⁴⁺ during charge-discharge process. This result does not agree with the previously reported ‘electrochemistry model’ of Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂, in which Ni ion changes between Ni²⁺ and NI⁴⁺. Based on these results, we modified oxidation-state change of Mn and Ni ion during charge-discharge process.     

一类递归集的Hausdorff维数及Bouligand维数

本文给出递归集的Ｈａｕｓｄｏｒｆｆ维数的下界估计，并由此确定了一类递归集的维数，所获结果包含并推广了Ｂｅｄｆｏｒｄ，Ｄｅｋｋｉｎｇ及文志英、钟红柳等人的有关结果。     

Integral points of P n −{2n+1 hyperplanes in general position}

Oblatum 4-VI-1990 &; 5-III-1991     

一类几乎最优循环图{C_p(m,m+1,p/a)}

本文比较了循环图类{c_p(n_1,…,n_p)}和{c-p(n_1…,n_p,p/α)}的直径下界。对于p和α满足一定条件的循环图类{c_p(n_1,n_2,p/α)},本文给出了达到或几乎达到此图类直径下界的一类几乎最优循环图{c_p(m,m+1,p/α)}。     

Angular and NiFe thickness dependence of exchange bias in IrMn/NiFe/IrMn thin film

Exchange biased IrMn/NiFe/IrMn thin films were studied as a function of NiFe thickness. In plane angular dependence of a resonance field distribution which is measured by FMR was analyzed as a combined effect of an unidirectional anisotropy and an uniaxial anisotropy. The unidirectional anisotropic field and the uniaxial anisotropic field were linearly varied with NiFe thickness while the films with a thicker NiFe layer do not follow the linear variation. Resonance field and linewidth variations were also analysed with NiFe thickness.     

线性递归序列模q

设{u_k}_k≥0为一个线性递归序列．序列{u_k(mod q)}_(k≥0)是周期的,很多人都对其周期有过研究．本文应用二次数域中理想的理论,较完全地刻面了二次线性递归序列模q的周期长度,所获结果加强并推广了Engstrom及Wall的结论．     

SiO2-羟基表面上金属原子的第一性原理研究

采用第一性原理方法研究了SiO2-羟基表面上几种金属原子的吸附性质,发现In和Ga在SiO2-羟基表面上的结合很弱,而Fe,Co,Ni在该表面上与Si,O形成强的化学键.等势能面和扩散势垒计算表明In(Ga)的扩散激活能只有0.1-0.3 eV,表明这两种原子容易在表面上扩散.这些结果可以定性地解释纳米合成中的一些实验现象.