硅团簇结构和碎片行为的紧束缚理论方法

利用紧束缚分子动力学模拟退火方法研究了硅团簇Sin(n=2—14)的结构性质和能量.通过与前人工作结果(Si2—Si10)的比较,发现本理论方法的结果相当准确地再现了从头计算的结论.对较大的硅团簇所作的计算给出了有意义的结构预测.从能量观点出发,计算结果表明原子数分别为4,6,7,10,12和14的硅团簇较为稳定.还进一步研究了硅团簇的碎片行为,理论计算的结果表明较大的硅团簇的稳定碎片产物通常包括一个或两个“幻数”团簇     

Colorimetric Artificial Nose for Identification of Breath Volatile Organic Compounds of Patients with Lung Cancer

A novel and highly sensitive colorimetric sensor array was developed for the detection and identification of breath volatile organic compounds（VOCs） of patients with lung cancer.Employing dimeric metalloporphyrins,metallosalphen complexes,and chemically responsive dyes as the sensing elements,the developed sensor array of artificial nose shows a unique pattern of colorific changes upon its exposure to eight less-reactive VOCs and their mixture gas at a concentration of 735 nmol/L within 3 min.Potential of quantitative analysis of VOCs samples was proved.A good linear relationship of 490-3675 nmol/L was obtained for benzene vapor with a detection limit of 49 nmol/L（S/N=3）.Data analysis was carried out by Hierarchical cluster analysis（HCA） and principal component analysis（PCA）.Each category of breath VOCs clusters together in the PCA score plot.No errors in classification by HCA were observed in 45 trials.Additionaly,the colorimetric sensor array showed good reproducibility under the cyclic sensing experiments.These results demonstrate that the developed colorimetric artificial nose system is an excellent sensing platform for the identification and quantitative analysis of breath VOCs of patients with lung cancer.     

纳米碳酸钙基浅色导电粉的制备及性能研究

以纳米碳酸钙为核体,用聚电解质对其表面改性后,采用均相共沉淀法制备了锡掺杂氧化铟(ITO)包覆的碳酸钙基浅色导电粉.通过改变聚电解质层数、ITO的包覆量及煅烧时间等实验条件,探究了制备纳米碳酸钙基浅色导电粉的最佳条件.用X-射线粉末衍射仪、扫描电子显微镜、X-射线电子能谱以及粉末电阻率测试仪等对样品的结构、形貌、化学组成及电阻率等进行分析.结果表明:聚电解质层数为5层,CaCO3与ITO的质量比为6∶1,500℃煅烧4.5h制备的粉末具有最佳的导电性能,其电阻率为3.8×103 Ω·cm.     

窄禁带半导体的非线性极化率和光学双稳性

本文改进了半导体两带模型,计算了窄禁带半导体的非线性极化率.运用所求得的极化率,研究了InSb的光学双稳性,所得到的稳态曲线、临界开关光强与入射光频率的关系以及动态特性都与实验结果有较好的符合.     

Experimental evidence for bounds on quantum correlations

We implemented the experiment proposed by Cabello in the preceding Letter to test the bounds of quantum correlation. As expected from the theory we found that, for certain choices of local observables, Tsirelson's bound of the Clauser-Horne-Shimony-Holt inequality (2 x square root of 2) is not reached by any quantum states.     

耗散系统的准热力学模型

以具有自治系统一般形式的运动方程及其相应的Fokker-Planck方程为出发点,确立了一种适应面比较广的耗散系统的准热力学模型.定义了与驱动项f相共轭的函数X,取代作为上述运动方程的自田变量x(x可代表某种输出或化学反应的产物).以状态参量f,X,C(C为控制参量)对照参量p,V,T,得到一系列涉及准热力学函数及其导数的基本关系式,它们与传统热力学是一一对应的,最后给出一个应用范例. 关键词：     

Cold chemistry with ionic partners: quantum features of HeH+(1Σ) with H(1S) at ultralow energies

Quantum reactive calculations are presented for an ion-atom reaction involving the HeH(+)cation and its destruction via a barrierless interaction with H atoms. The range of collision energies considered is that of a cold trap regime (around and below millikelvin) where the ionic partner could be spatially confined. Specific resonant features caused by the interplay of the strong ionic interaction with the very slow partners' dynamics are found and analyzed. Indications are also given on the consequences of the abstraction mechanism that acts for this reaction at low energies.     

氮氧自由基研究 XX: 哌啶氧铵溴化物与半胱氨酸于酸性水溶液中的反应和机理

本文从反应产物, 化学反应计量关系, 电化学模拟和动力学测定诸方面对氧铵盐与dl-半胱氨酸在盐酸水溶液中的反应作了研究.