Reaction Mechanism of the Multi-channel Decomposition Reactions of C_(10)H_(14)~+·

n-Butylbenzene cations C10H14^＋ serve as a model compound to investigate the reaction mechanisms of alkylbenzene cations. The reactions of C10H14^＋. decomposition reaction system have been studied extensively at the B3LYP/6-311＋＋G^＊＊ level with Gaussion98 package. The chain reaction of C10H14^＋ dissociation was initiated by C-H bond rupture. All reaction channels initiated by C-H rupture were fully investigated with the vibrational mode analvsis to confirm the transition states and to reveal the reaction mechanism. A theoretical investigation on the reactions of this positive ion free radical can help us fully understand the decomposition processes.     

Energetic Evolution of Single-Crystalline ZnO Nanowires and Nanotubes

We report the formation energies of wurtzite zinc oxide （w-ZnO） nanowires （NWs） and nanotubes （NTs） with faceted morphologies, and show that hexagonal NWs （h-NWs） are energetically advantageous over the NWs with rhombic （r-）, squared （s-）, and triangular （t-） cross sections. The formation energies of h-NWs are proportional to the inverse of wire radius, whereas those of single-crystalline NTs are proportional to the inverse of wall thickness, irrespectively to tube radius. A simple model is presented to interpret these features.     

Origin在不同材料导热系数测定中的应用

针对导热系数测定实验中数据处理不准确的问题,对牛筋、橡胶、铝三种不同材料在自然冷却和风扇冷却条件下的导热系数进行了测量,利用Origin软件进行分析比较表明,用二项式拟合和指数拟合即可得到较高的相关度,并且材料的导热系数与降温方式无关。     

氮化硼纳米管气敏特性的理论研究

采用密度泛函理论计算研究了氮化硼纳米管及碳掺杂氮化硼纳米管对CH4, CO2, H2, H2O, N2, NH3, NO2, O2, F2等十余种气体小分子的气敏特性. 研究结果表明: 氮化硼纳米管对CH4, CO2, H2, H2O, N2, NH3等气体分子不敏感, 而对O2, NO2, F2等气体分子比较敏感. 虽然碳掺杂氮化硼纳米管可以明显地改变其表面的化学反应活性, 增强了气体分子与氮化硼纳米管之间的相互作用, 但是并不能明显地改变其对所研究气体分子的敏感性.     

一道竞赛题的多种解法及思考

2003年山东省初中数学竞赛有这样一题: 如图,将左边正方形剪成四块,恰能拼成右边的矩形,设a=1,则这个正方形的面积为( ).     

用于激光聚变驱动器的全光纤、全固化光脉冲产生系统

报道一种全固化、全光纤的用于高功率激光驱动的惯性约束聚变驱动器的光脉冲产生系统,采用单纵模振荡器输出连续激光信号,经过相位调制器和振幅调制器,得到一个时间波形上已整形且具有一定带宽(约0.1 nm)的激光脉冲,经光纤放大器放大并经光纤分束器分束后同时输出四路激光脉冲,各路激光脉冲先通过时间同步调整单元精确控制时间同步关系后,经可编程光纤衰减器调节各路之间的功率平衡后再通过光纤放大器做进一步放大并通过150 m光纤传输输出至预放系统.该光纤系统可输出0.3—20 ns、带宽0.1 nm、能量数纳焦的几乎任意 关键词： 激光聚变驱动器 前端 光纤激光系统     

Ag/AgCl/铁-海泡石异相可见光Fenton催化降解双酚A

光-Fenton技术是高级氧化技术中的一种,常用于难降解废水处理,由于其反应速度快、毒性低、反应条件温和而受到广泛关注.然而,传统的光-Fenton体系具有可见光利用率低、回收困难等缺点.为了解决这些问题,本文采用廉价易得、无污染、吸附能力强的天然矿物海泡石作为催化剂载体,并利用Ag/AgCl能够吸收可见光的表面等离子响应这一光学性质,合成了一种有潜力的非均相等离子体光催化剂Ag/AgCl/铁-海泡石催化剂(Ag/AgCl/Fe-S),并对该催化剂的形貌结构、性能和机理等进行了系统研究.通过XRD,SEM,XPS,BET,UV-vis等表征手段对催化剂形貌、结构和可见光性能进行了分析.其中,XRD和SEM结果显示,Ag/AgCl粒子已经成功负载在Fe-海泡石上;XPS结果显示,铁氧化物的组成主要为FeOOH和Fe2O3;UV-vis结果显示,催化剂有较好的可见光吸收性能.以双酚A为目标污染物,分别考察了Ag/AgCl/Fe-S,Ag/AgCl和Fe-海泡石的光-Fenton催化性能.结果显示,Ag/AgCl/Fe-S降解双酚A的效果明显优于另外两种催化剂,在H2O2浓度为6mmol/L,pH为4,光照强度500W,Ag/AgCl/Fe-S催化剂量为1.0 g/L,双酚A初始浓度为10 mg/L的条件下,1 h时,双酚A基本被完全降解,且3 h时,其矿化率达到61.2%;而Ag/AgCl和Fe-海泡石催化剂在同样的条件下完全降解双酚A至少要3 h,且其矿化率分别只有46.61%和28.85%.另外,还分别探讨了H2O2浓度、pH值、光照强度和催化剂剂量对双酚A降解的影响.最后,通过活性物种捕获、ESR、电化学和PL实验对该体系的反应机理进行了探讨.活性物种捕获实验和ESR实验结果表明,羟基自由基(?OH)和空穴(h+)是该体系中的主要活性物种,且Ag/AgCl/Fe-S+H2O2+vis体系产生的?OH明显多于Fe-S+H2O2+vis体系.为了探讨?OH增多的原因,我们进行了电化学实验和PL实验.电化学实验结果显示,Ag/AgCl/Fe-S催化剂具有更低的阻抗,因此有利于电子-空穴分离.PL结果显示,Ag/AgCl/Fe-S催化剂的电子-空穴复合率更低.结合以上实验,我们提出了Ag/AgCl/Fe-S+H2O2+vis体系对双酚A的降解机理,即一方面催化剂能够发生Fenton反应而产生?OH,另一方面,催化剂中的Ag/AgCl在可见光下由于表面等离子响应而产生电子-空穴,空穴本身可作为活性物种降解双酚A.同时,产生的电子被体系中的Fe3+捕获生成Fe2+,从而促进了铁循环,有利于体系中产生更多的?OH.最后,空穴和羟基自由基发生协同作用共同促进污染物降解.     

Two-Dimensional Borane with ‘Banana' Bonds and Dirac-Like Ring

Designing new two-dimensional(2 D) semiconductors with novel topological characters is highly desirable for further material innovation. We propose a theoretical design of a stable 2 D inorganic material, namely, borane,which is jointly stabilized by traditional B–B localized and unique B–H–B delocalized chemical bonds. In borane,the bonding natures along different directions are distinguishing, which lead to huge differences in mechanical strengths of 142.73 and 97.47 N/m for a and b directions, respectively. In a unit cell, each hydrogen atom binds to two boron atoms forming a three-center-two-electron(3 c-2 e) bridge bond B–H–B. This can be considered as an extension of diborane molecules from 0 D to 2 D. The collaboration of localized and delocalized chemical bonds endows borane with high structural stability, as indicated by its favorable cohesive energy, high mechanical strength, absence of imaginary modes in the phonon spectrum, and moderate melting point. Remarkably, borane has a fascinating electronic property featured with a Dirac-like ring in the electronic band structure. The unique bonding nature and electronic property in borane would attract intensive interests in both theory and experiment.