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Density Functional Theory in connection with accurate LCAO basis sets and norm-conserving pseudopotentials were used to study two issues which are (1) The Selective Functionalization of Single-Walled Carbon Nanotubes with Diazonium Radical and (2) The Molecular Dynamic Simulated IR Spectrum of Adsorbed C3H3 and I on the Ag(111) Surface.For the first, we investigated (1) NO2C6H4 direct addition (2) NO2C6H4N2 dissociative addition reaction on semiconductor (8,0), metallic (9,0)and(5,5) carbon nanotubes.

第一部分模拟的结果显示，在半导体性质(8，0)和金属性质(9，0)、(5，5)奈米碳管上，硝基苯自由基(NO2C6H4)的直接加成反应於不同导电性质的奈米碳管间不具有选择性，而硝基苯重氮化合物自由基(NO2C6H4N2)的解离吸附反应会选择性的与金属性质奈米碳管发生反应，因为在金属性质的系统中，奈米碳管於过渡态时会藉由电荷的转移来稳定过渡态的结构，进而帮助反应更快的进行。

Using the sign if icance of these characters in the aspect of sediment environment, th is paper analyzed C and O iso tope ofQ ian jiang Saline lake and educed conclu sion s: there are good relat ivity betw een the change of clim ate and sedim ent\r\nenvironm en t and the con tent's change of C and O iso tope from high to low; it is aobturated saline lake of\r\ninnerland tow ard Q ian jiang saline lake, and the con ten t of C and O iso tope was primarily decided that Ciso tope is - 5‰ and O isotope is - 2‰.

主要介绍了碳和氧同位素的地球化学特征，利用这些特征在沉积环境方面的指示意义分析了潜江盐湖的碳、氧同位素并得出了以下认识：碳、氧同位素值的高低变化与气候的变化和沉积环境的变化具有很好的相关性；潜江盐湖是一个封闭的内陆盐湖，就该湖而言，其碳同位素值可初步确定为- 5‰，其氧同位素值为- 2‰。

Using ethyne as source gas, CNTs were successfully synthesized by CVD method. By comparing different synthesis technics, the influences of parameter to the grow of CNTs, such as catalysts, growth time, reaction temperature and ratio of all kinds of carrier gases were investigated. The results showed that the influence of carrier gas, reaction temperature, and the growth time on synthesis of CNTs was significant. In conclusion, a better condition for carbon nanotube growth was obtained. Through analyzing Raman Spectrum of samples, GM and SWNTs' characteristic peak-RBM was indicated.

采用乙炔为碳源、氢气和氩气为载气，利用气相催化热解法在AAO模板上成功的制备出了纳米碳管，用TEM，SEM，EDS，Raman等表征方法研究了生长温度、裂解时间、载气含量和不同催化剂对碳纳米管的石墨化程度、产物形态的影响，指出了单壁碳纳米管的特征振动模式—径向呼吸振动模以及拉伸振动模式G模，缺陷导致的D模，并采用蒸金后的样品进行了场发射的测试，得到了F-N曲线，与理论符合较好。

According to the distribution of the positive charges inthe surface of the cage, it can be expected that two -OH groups finally adding at two sites which arewithin one hexacyclic ring and in different sides of equator, which is accord with the conclusion resultedfrom thermodynamics

通过寻找并分析过度态的结构，发现酸化阳离子中处于赤道带6-6类碳原子上的羟基和两极区域5-5类碳原子上的羟基都有朝邻近赤道带碳原子上迁移的可能，结合碳笼上正电荷的分布特征，预计亲核水解作用将发生在赤道异侧六员环的对位，说明考虑动力学因素，最终获得1，4-加成富勒醇的可能性最大，该结论与热力学的结果一致。

In this thesis, the reaction of methanol conversion into hydrocarbons on HZSM-5 and SAPO molecular sieves, which is of great importance to industry, is selected as probe reaction to get deeper insights into the structure of solid catalysts and the interaction of reactants with catalysts during adsorption and catalytic reaction by solid state NMR.

本论文主要以固体NMR为研究手段，以甲醇制烃类作为探针反应，详细研究了催化剂的结构、吸附过程中反应物与催化剂的相互作用、反应过程中反应物与催化剂的相互作用，主要取得了如下结果： 1 原位MAS NMR实验结果表明，甲醇制烃类的过程是通过&碳池&机理来实现，&碳池&的组成随反应的进行而变化，在反应前期，&碳池&由饱和烃类构成，随着反应的进行，饱和烃类和不饱和烃类共同组成&碳池&。

The carbonaceous lead zinc ore in Inner Mongolia is very large in reserve,but it contains a high level carbon,which interferes with the selective flotation of these ores,making the selective process target very low and economic benefit poor.In recent years,the decarbonizing technology has been greatly improved that provides enough reliable information to exploit these ores

近年来 ，在内蒙古地区先后发现了几处大型含碳铅锌多金属矿床，但矿石中的高含碳量已成为制约铅锌矿开发利用的主要因素，以至于有些矿床至今未被开发利用，除碳已成为含碳铅锌多金属矿床开发利用的关键由于碳对浮选药剂的选择与消耗、工艺流程的制定和技术经济指标都有显著

The study indicates that the content of soil carbon is on the low side because human behavior has a negative effect on sloping cropland. However, the content of every group soil carbon increased drastically by planting Robinia . With the increasing of the time of conservation, the relationship is very remarkable. After 50 years of restoration, the content of TOC, LOC, NLOC and AI in the study plot increased by 271%,174%, 467%, and 271%, respectively, compared with sloping cropland. The increasing speed of NLOC was faster than LOC. It is assumed that the increased carbon by restoration is stored in an inactive form to produce active matter which is necessary for biont. And the soil carbon must keep active to fulfill the balance of carbon dynamic transformation. At initial stages, soil carbon management index increased remarkably.

营造刺槐林可以显著增加土壤碳库各组分含量，并随恢复年限呈显著线性关系，50a时TOC、LOC、NLOC和碳库指数分别较坡耕地增加271%、174%、467%和271%，其中NLOC增加速率略高于LOC，表明植被恢复增加的土壤碳素绝大多数以非活性形态贮存起来，而为了满足生物生长所必须的活性物质来源，土壤碳库必须维持一定的活度状态来满足碳素的动态转化平衡，碳库管理指数在营造刺槐林初期显著降低，随后先增加后降低，与刺槐林生长特性密切相关；但与天然林相比差距仍然较大，恢复50a时TOC、LOC和NLOC仅为侧柏林的49%、34%和61%。

The one carbon unit transfer reaction involving in the tetrahydrofolate coenzymes has caused great interest which is very important in the living system and has played an important role in the designing and syntheses compounds (especially the anti-cancer and LCD materials). In our study it was found that benzimidazolium salt has the ability to transfer one or two one-carbon unit and is a kind of new tetrahydrofolate coenzymes model. This research provides new method for biomimetic synthesis.

在非酶催化条件下，不仅实现了与生物体内相类似的一碳单元转移反应，而且可以转移具有不同官能团的取代&一碳单元&，使这种一碳单元转移反应传递的功能化一碳单元更加多样化，这方面强劲的研究工作进展，将为异常活跃的合成化学提供更多常规合成方法难以实现或实现不理想的仿生合成新方法。

In this thesis, we concentrate on the development in theoretical prediction and experimental synthesis of CN compounds in the recent 10 years. By means of ion beam sputtering, treating melamine at high temperature and pressure, pyrolyzing melamine and treating pyrolysis products of melamine by impulsive discharge and high-speed impact, we explore the routes to synthesize carbon nitrides. The chemical compositions, crystal structures and bonding states of the CN films and powders obtained from the experiment are studied by the use of EDX, XRD, TEM, XPS and FTIR.

本文概述了十年来碳氮化合物在理论预测和实验研究方面的进展；采用离子束溅射、三聚氰胺高温高压和三聚氰胺热解以及产物的脉冲放电和高速冲击加脉冲放电处理等三种方法，探索了碳氮化合物的合成途径；借助X射线能谱、X射线衍射、透射电镜、X射线光电子谱和红外光谱等手段，对所获得的碳氮薄膜和碳氮粉末进行了成分、晶体结构、价键结构等性质的分析。

The results show that the extent of loose structure can be changed by different fiber distribution, the normal spectral emissivity and total emissivity of carbon fiber perform by adopting ply yarn process and carbon felt were higher than carbon cloth perform, and the normal spectral emissivity and total emissivity of porous C/C performs reinforced by short-cut fiber were also relatively superior to that reinforced by carbon fiber cloth.

结果表明，不同的纤维排布改变了样品的结构松散程度，多股线排布的碳素纤维预制体及碳毡的法向光谱发射率和法向总发射率均优于碳素纤维布预制体，短切纤维增强碳/碳多孔坯体的法向光谱发射率和法向总发射率优于碳布增强坯体。

For a big chunk of credit-card losses; the number of filings (and thus charge-off rates) would be rising again, whether

年美国个人破产法的一个改动使得破产登记急速下降，而后引起了信用卡大规模的亏损。

Eph. 4:23 And that you be renewed in the spirit of your mind

弗四23 而在你们心思的灵里得以更新