MnxSny(x=2,3,4; y=18,24,30)团簇几何结构的密度泛函研究

采用密度泛函方法,研究了Mn_xSn_y(x=2,3,4; y=18,24,30)团簇的几何结构. 发现Mn_xSn_6x+6(x=2,3,4)倾向于形成 Mn 原子内掺入D_3d Sn团簇单笼结构,即Mn₂Sn₁₈, Mn₃Sn₂₄ 和Mn₄Sn₃₀.而Mn_xSn_6x+12(x=2,3)则倾向于形成由两个小笼连接 而成的双笼结构,即MnSn₁₂-MnSn₁₂ 和MnSn₁₂-Mn₂Sn₁₈.因此,可望通过控制掺杂Mn 原子的数量来组装成不同结构的Mn_xSn_y一维纳米线.     

单层硅Si6H4Ph2的稳定性和电子结构密度泛函研究

采用密度泛函计算方法,研究了二维单层硅Si6H4Ph2的稳定性及其电子结构．通过对纯硅纳米片Si6、加氢钝化的硅纳米片Si6H6以及添加苯基钝化的硅纳米片Si6H4Ph2对比研究,揭示了Si6H4Ph2的稳定性机理．通过电子结构研究,发现Si6H4Ph2与Si6H6类似,显示间接带隙半导体性质．     

A Novel Acoustic Emission Fiber Optic Sensor Based on a Single Mode Optical Fiber Coupler

Ａｓｗｅｋｎｏｗ ,ａｓｉｎｇｌｅｍｏｄｅｆｉｂｅｒｃｏｕｐｌｅｒｉｓａｓｉｍｐｌｅｂｕｔｖｅｒｙｉｍｐｏｒｔａｎｔｆｉｂｅｒｏｐｔｉｃｄｅｖｉｃｅ ,ｗｈｉｃｈｃａｎｂｅｕｓｅｄｉｎｃｏｍｍｕｎｉｃａｔｉｏｎａｎｄｓｅｎｓｏｒｓ.Ｕｓｉｎｇｓｉｎｇｌｅｍｏｄｅｏｐｔｉｃａｌｆｉｂｅｒｄｅｖｉｃｅｓ,ｗｅｃａｎｆａｂｒｉｃａｔｅｓｅｖｅｒａｌａｃｏｕｓｔｉｃ ｏｐｔｉｃｄｅｖｉｃｅｓ ,ｓｕｃｈａｓｆｒｅｑｕｅｎｃｙｓｈｉｆｔｅｒｓ ,ｍｏｄｕｌａｔｏｒｓａｎｄｔｕｎａｂｌｅｆｉｌｔｅｒｓ .Ｓｅｖｅｒａｌ…     

A New Approach to Inducing Silicon Tethered Ring-closing Metathesis Reactions

IntroductionGrubbs catalyst bis(tricyclohexylphosphine)benzylidene ruthenium( ) dichloride1 can be usedin a variety of ring- closing metathesis (RCM )reactions,cross metathesis(CM) reactions andring- opening metathesis polymerization(ROMP) [1— 4 ] .It remains metathetically active inthe presence of a variety of functional groups,suchas carbonyls,alcohols,and amides[1] .The use ofcatalyst1 in the synthesis has drawn more andmore attention[5— 13] . However,this catalyst is veryexpensive,an…     

Purification of Single-walled Carbon Nanotubes Grown by a Chemical Vapour Deposition (CVD) Method

ＩｎｔｒｏｄｕｃｔｉｏｎＳｉｎｇｌｅ ｗａｌｌｅｄｃａｒｂｏｎｎａｎｏｔｕｂｅｓ(ＳＷＮＴｓ)ｈａｖｅｂｅｅｎｓｙｎｔｈｅｓｉｓｅｄｂｙｕｓｉｎｇｖａｒｉｏｕｓｍｅｔｈｏｄｓ[1— 3] ａｎｄｔｈｅｃｈｅｍｉｃａｌｖａｐｏｕｒｄｅｐｏｓｉｔｉｏｎ (ＣＶＤ )ｍｅｔｈｏｄｈａｓｂｅｅｎｃｏｎｓｉｄｅｒｅｄａｓａ ｐｒｏｍｉｓｉｎｇｍｅｔｈｏｄｔｏ ｐｒｏｄｕｃｅＳＷＮＴｓｏｎａｎｉｎｄｕｓｔｒｉａｌｓｃａｌｅ[3— 5] .Ｈｏｗｅｖｅｒ ,ａｌｌｔｈｅＳＷＮＴ ｐｒｏｄｕｃｔｓｓｙｎｔｈｅｓｉｓｅｄｔｏｄａｔｅｃｏ…     

Studies on the Interactions between Potassium oxalato-oxodiperoxovanadate and Histidine by NMR and MS

K3[VO(O2)2(C2O4)]2H2O, (abbr. BpV (ox)) pertains to peroxovanadium (abbr. pV) complexes, which have been attracted considerable attention nowadays, since they are inhibitors of tyrosine phosphatase and may be developed into a new kind of drugs for the treatment of diabetes1. According to the evidence on water-biperoxovanadium, the molecular mechanism of insulin-like effects of pV involves in irreversibly oxidizing the catalytic cysteine at the active site of the target enzyme2,3. However…     

Voltammetric Studies of the Interaction of Tris (1,10-phenanthroline) Cobalt (III) with Bovine Serum Albumin

Recently, the studies on the interaction of DNA with small molecules have been attracting much interest1-6. These researches not only gave the important information about thermodynamics and kinetics, but also can prompt the combination between the electrode substances and biomacromolecule with super catalysis and sensor character. It is of great significance in understanding energy conversion and metabolism in live body, biomolecular structure, various physical and chemical characters for e…     

The Synthesis of N-Morphine Hapten and Production of Monoclonal Antibody

The drug overdose and addiction is a serious international problem. Therefore developing a rapid, accurate, convenient and cheap method for detecting morphine in urea is useful and necessary, especially for investigation of epidemiology, identification of medical jurisprudence and determination of drug addict etc. There are many compounds that are similar to morphine in chemical structure and tend to have cross-reaction with the anti-morphine antibody. In order to reduce the cross reaction a…     

Hybrid Composite of Polyaniline Containing Carbon Nanotube

Among various conducting polymers, polyaniline (PANI) is a unique and promising candidate for practical applications because it is not only highly stable in air and in some solvents, but also exhibits dramatic changes in its electronic structure and physical properties in protoactivate state1,2,3. The carbon nanotubes (CNTs) have been proven to possess exotic properties, such as high mechanical strength, flexibility and electric conductivity. The study of carbon-based nanostructures and ma…     

Synthesis of a New β-Mercaptoalcohol

Mercaptoalcohols are a rare class of natural products. Some optically active mercaptoalcohols have been used as catalysts in asymmetric reduction of prochiral Ketone1,2. In this letter, we report the synthesis of a new optically active (-mercaptoalcohols, (R)-1,1-diphenyl-2-mercapto-3-methyl-1-butanol 7, from L- valine.Our first attempt is showed in Scheme 1. According to literature's method L-valine was converted to (S)-2-Hydroxy-3-methylbutanoic acid 21,2. 2 was treated with MeOH/SOCl2…