Tight‐binding molecular dynamics simulation of Si?H bond dissociation in silicon clusters

New model of Si? H bond dissociation is proposed and tested in the cluster Si₁₀H₁₆ by the simulation approach that combines classic molecular dynamics method and the self‐consistent tight‐binding electronic and total energy calculation one. It is shown that the monohydride Si? H bond is unstable with respect to silicon dangling bond and bend‐bridge Si? H? Si bond formation when this cluster traps the single positive charge and that hydrogen migrates through a path involving rather rotation around the Si? Si bond than the center of this bond (the bond‐centered position). These results can be useful for understanding hydrogen‐related phenomena at surfaces, interfaces, and internal voids of various hydrogenated silicon systems: electronic devices, silicon solar cells, and nanocrystalline and porous silicon. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 351–359, 2003     

碳热还原制备不同形貌的碳化硅纳米线

以酚醛树脂为碳源，正硅酸乙酯为硅源，硝酸镧和表面活性剂为调控剂，通过溶胶-凝胶和碳热还原反应制备了不同形貌的碳化硅纳米线。采用X射线衍射、扫描电子显微镜、透射电子显微镜和X射线散射能谱对所制备的碳化硅纳米线进行表征。结果表明，通过此方法所制备的碳化硅纳米线均为立方结构的β-SiC，分别具有直线状、竹节状和链珠状、分枝状等不同形貌。金属催化剂和表面活性剂对碳化硅纳米线的结构和形貌变化有重要影响。     

XRF分析铁矿粉的标准选择判据研究和应用

本文对ＸＲＦ法分析铁矿的基体校正元素进行了研究，并建立了标准选择判据，编制的计算软件可以自动地从大量标样中选择适合该样品分析的标准。该法可用于粉末压片制样的分析，方法快速，准确度和精密度均符合生产要求。     

Synthesis and thermal decomposition of cobalt-containing oligosilanes

Oligo(phenylcobaltcarbonylsilane) was prepared from oligo(phenylsilane) and dicobalt octacarbonyl. The reaction proceeds with elimination of H₂ and CO and insertion of cobalt carbonyl fragments into the silicone backbone of oligosilane. Oligosilane containing cobalt carbonyl groups in side organic substituents was obtained from oligolmethyl(phenylethynyl)Isilane and CO₂(CO)₈. The reaction of 1,2-bis(phenylethyny1)tetramethyldisilane with Co₂(CO)₈ proceeds with the sequential attachment of cobalt carbonyl fragments to ethynyl groups to form disilane derivatives [²-CCPhCo₂(CO)₆] Thermal decomposition of cobalt-containing oligosilanes affords a mixture of paramagnets and ferromagnets.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya. No. 10, pp. 2561–2567, October, 1996.     

碳化硼纳米线的制备和结构

以碳纳米管为模板，通过加热碳纳米管与硼粉的混合物，获得了笔直的硼碳纳米线.对纳米线的结构和成分进行研究，结果表明纳米线主要为B4C纳米线.在部分B4C纳米线的端部存在Ni颗粒，这些端部具有Ni颗粒的纳米线构成了纳米磁针.讨论了B4C纳米线的生长机制，B4C纳米线的生长主要为硼原子在碳纳米管中扩散并发生化学反应，使得碳纳米管晶格结构发生重组，形成B4C纳米线.反应后，硼原子部分取代了碳纳米管中碳原子，修补了碳纳米管中的晶格缺陷，获得了形态笔直的B4C纳米线.     

离子液体中电沉积制备钴纳米线阵列

Porous anodic alumina (PAA) was used as a template to prepare Co nanowires array from 1-ethyl-3-methylimidazolium chloride ionic liquid by direct current method. The surface morphology of porous anodic alumina template was observed by field emission-scanning tunneling microscopy (FE-SEM) before and after the electrodeposition of Co nanowires. The electrodeposition of Co nanowires was characterized by transmission electron microscopy (TEM) and X-ray powder diffraction (XRD). TEM results indicate that the Co nanowire surface is coarse and porous when aqueous solution was used as electrolyte， and the Co nanowire deposited from the ionic liquid is uniform and smooth. XRD results show that the electrodeposition of Co is a mixture of crystal and microcrystal phase.     

Multi-element characterization of silicon nitride powders by atomic and mass spectrometric solution methods

A sample pretreatment technique for silicon nitride involving digestion and matrix/traces separation was developed by means of radiotracers and applied to analysis of this material by inductively coupled plasma atomic emission spectrometry, inductively coupled plasma mass spectrometry and graphite furnace atomic absorption spectrometry. The results obtained for a high purity silicon nitride material by these methods are compared each with the other and with those obtained by neutron activation analysis. The limits of detection and the capabilities of the methods are compared and discussed.     

硅源量和晶化时间对SAPO-34分子筛结构和性能的影响

以吗啡啉为模板剂合成了SAPO-34分子筛，研究了晶化液SiO₂/Al₂O₃比(硅源量)的影响。当SiO₂/Al₂O₃ ≥ 0.6时，能合成出纯净的SAPO-34分子筛;SiO₂/Al₂O₃=1.0时，分子筛骨架中出现“硅岛”结构，此时合成的分子筛样品具有最高的(乙烯+丙烯)选择性。继续增大硅铝比对(乙烯+丙烯     

Synthesis and properties of the first stable silylene-isocyanide complexes

The first stable silylene-isocyanide complexes, [Tbt(Mes)SiCNAr] (5 c: Ar=Tip, 5 d: Ar=Tbt, 5 e: Ar=Mes*; Tbt=2,4,6-tris[bis(trimethylsilyl)methyl]phenyl, Mes=mesityl, Tip=2,4,6-triisopropylphenyl, Mes*=2,4,6-tri-tert-butylphenyl) were successfully synthesized by the reaction of a kinetically stabilized disilene, [Tbt(Mes)Si=Si(Mes)Tbt] (1), with bulky isocyanides, ArNC (3c-e). The spectroscopic data of 5 c-e and theoretical calculations for a model molecule indicated that 5 c-e are not classical cumulative compounds but the first stable silylene-Lewis base complexes. The reactions of 5 c-e with triethylsilane and 1,3-dienes gave the corresponding silylene adducts, and they underwent isocyanide-exchange reactions in the presence of another isocyanide at room temperature. These results indicate dissociation of complexes 5 c-e to the corresponding silylene 2 and isocyanides 3 c-e under very mild conditions. The reaction of 5 c with methanol gave the MeOH adduct 16, [Tbt(Mes)SiHC(OMe)NTip], which has a hydrogen atom on the silicon atom. This regioselectivity can be explained in terms of the contribution of zwitterionic resonance structures D and E, which have an anion on the silicon atom. This result indicates that 5 c is not a classical cumulene having Si=C double bonds that should react with methanol to give adducts bearing a methoxyl group on the silicon atom. Although the reactions of 5 c-e with electrophilic reagents such as methanol, hydrogen chloride, and methyl iodide gave the formal silylene adducts, the studies on the reaction mechanism by trapping experiments and the observation of the intermediate suggested that the reaction mainly or partially proceeds by initial nucleophilic attack of the silicon atom, as is the case in the formation of 16 in the reaction of 5 c with methanol. It was revealed that 5 c-e show the nucleophilicity of the silicon atom, most likely resulting from the contribution of the zwitterionic resonance structures D and E.