（BN）n及SiB（n-1）Nn（n=2-11）稳定结构的研究

利用遗传算法及Gastreich提出的经验势函数,研究了（BN）n（n=2-11）和SiBn-1Nn（n=2-11）团簇的可能稳定结构,对能量较低的异构体在HF/STO-3G水平进行优化,得到了（BN）n（n=2-11）和SiBn-1Nn（n=2-11）团簇稳定结构单环及线状结构,并进一步分析了单环的结构特征及相对稳定性。     

Resistivity－temperature characteristics of sol gel YBa2Cu3Oy samples synthesized in flowing oxygen atmosphere

The relationship of resistivity versus synthesizing temperature of sol gel YBa_2Cu_3O_y samples was studied when prepared under flowing oxygen conditions. A set of high-temperature ρ－T curves was obtained for the whole process. After the sample finished the test measuring, its resistivity was ρ_{300}=9.83×10^{-3 }Ω·cm at room temperature. The ρ－T curve also showed that the orthorhombic－tetragonal phase transformation of sol-gel YBa_2Cu_3O_y sample occurred at 581℃ for the sample in the rising temperature process, but at 613℃ in the cooling process, lower than that of the samples made by using the conventional powder metallurgy methods.     

电子辐照诱发固态相变导致的氮化硼纳米结构生长

报道了N+离子轰击产生的氮化硼(BN)纳米结构,及在电子辐照时结构演化的高分辨透射电子显微镜的原位测定结果.应当强调的是,这种类富勒烯和发夹结构的演化,实际上是电子辐照诱发固态相变的发展,观察中发现的一些BN颗粒、卷曲物,可以被认为是类富勒烯等纳米结构形成的前体或早期阶段.提出了一种类富勒烯等结构的电子辐照动力学模型,并进行了讨论. 关键词： 氮化硼 电子辐照 透射电子显微镜 氮化硼纳米形成物     

Deposition of boron nitride on graphite at 1300 K

A method for the deposition of BN onto graphite and other substrates is described. Boron trichloride (BCl₃) and ammonia (NH₃) diluted with Ar were used as reacting gases. The deposition process was carried out at 1300 K as well as lower temperatures in an open system at pressures of 1 atm. The consequences of the introduction of hydrogen to the system were considered. It was demonstrated that the replacement of argon with hydrogen increases the efficiency of the process as well as the theoretical rate of BN deposition. However, the acceleration of the deposition seems to be unprofitable, because the resulting supersaturation leads to the formation of an amorphous phase. The modification of the experimental conditions were proposed.Dedicated to Professor Dr. rer. nat. Dr. h.c. Hubertus Nickel on the occasion of his 65th birthday     

Influence of relaxation effects on probabilities of the 2s2p35S2－2s22p2 3P1，2 intercombination transitions in NII

Transition probabilities of the 2s2p^3 {}^5S_2－2s^22p^2 {}^3P_{1,2} intercombination transitions in NII have been calculated by using a large-scale multiconfiguration Dirac－Fock method. In the calculation the most important effects of relativity, correlation, and relaxation are considered. From the calculated transition probabilities, the lifetime of the 2s2p^3 {}^5S_2 metastable state is derived. The result is in excellent agreement with the latest experimental result. In the meantime the influence of anomalously strong relaxation effects on probabilities of the 2s2p^3 {}^5S_2－2s^22p^2 {}^3P_{1,2} lines in NII have been found.     

(BN)_n团簇的结构和稳定性

用HF方法、密度泛函理论的B3LYP以及微扰理论的MP2方法 ,在 6 3 1G(d)基组水平上 ,对 (BN) n(n =1～ 16)团簇的各种可能结构进行了优化 .讨论了环状与笼状稳定团簇的几何构型、自然键轨道 (NBO)、振动频率、结合能、核独立化学位移 (NICS)和能量二次差分 ,得到了 (BN) n(n =1～ 16)团簇结构的稳定性信息 .比较了HF ,B3LYP以及MP2三种理论方法对(BN) n 团簇的适应性所表现出的差异 .     

SO4●－自由基氧化酪氨酸反应中的溶剂效应

研究了水-乙腈混合溶液中SO4●－自由基氧化酪氨酸的反应.实验结果表明，SO4●－自由基氧化酪氨酸的反应机制不因乙腈的加入而改变，但所产生的瞬态粒子的动力学行为受到较大影响.随介质中乙腈体积分数的增加，SO4●－的衰变速率减慢而酪氨酸中性自由基（TyrO●）的衰变速率加快.我们认为这两种自由基所呈现出来的相反的溶剂效应是由于其所带电荷的不同.随介质中乙腈体积分数的增加，SO4●－氧化酪氨酸的反应速率减慢.这一实验结果意味着，在有机溶剂存在的情况下TyrO●/ TyrOH的氧化还原电势可能发生了变化，从而旁证了关于TyrO●/ TyrOH的氧化还原电势因酪氨酸从游离状态变到肽或蛋白质中而发生变化的推测.     

Co—Mo／MgO—Al2O3水煤气耐硫变换催化剂失活的研究

利用Ｘ－射线衍射，扫描电镜，拉曼光谱，等离子发射光谱和比表面测定等方法研究了不同状态下失活及新鲜催化剂的结构，杂种类及含量。结果表明，超温使催化剂晶化明显，制备方法对催化剂结构有直接影响，再生使其强度降低，条形催化剂比较容易粉化，无机杂质是次要的失活原因。     

C74(BN)2的UV和IR 光谱研究

Equilibrium geometries of 16 possible isomers for C74（BN）2 were studied by INDO series of methods, to indicate that the most stable three geometries are those where boron and nitrogen atoms substitute carbon atoms located at the same hexagon near the longest axis of C78 （C2v） to form B-N-B-N unit. Electronic spectra of C74（BN）2 were investigated with INDO/CIS method. The reason for the red shift of UV absorptions for C74（BN）2 compared with those of C78 （C2v） was discussed. IR spectra for 9,8,28,29-C74（BN）2 and 28,29,30,31-C74（BN）2 were calculated on the basis of AM1 geometries.