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Montmorillonite is a kind of clay mineral which often causes large
deformation in soft-rock tunnel engineering and thus brings about
safety problems in practice. To deal with these engineering safety
problems, the physical and chemical properties of montmorillonite
should be studied from basic viewpoints. We study the atomic and
electronic structures of montmorillonite by using density-functional
theory within the local-density approximation (LDA). The results of
calculation show that Al--O bond lengths are longer than Si--O bond
lengths. It is found that both the valence band maximum (VBM) and
the conduction band minimum (CBM) of montmorillonite are at point
Γ, and the calculated direct band gap of montmorillonite
is 5.35~eV. We show that the chemical bonding between cations and
oxygen anions in montmorillonite is mainly ionic, accompanied as
well by a minor covalent component. It is pointed out that the VBM
and CBM of montmorillonite consist of oxygen 2p and cation s states,
respectively. Our calculated results help to understand the chemical
and physical properties of montmorillonite, and are expected to be a
guide for solving the problem of large deformation of soft-rock
tunnels. 相似文献
12.
Globo-H作为一种和乳腺癌、前列腺癌相关的复杂糖类抗原,其发现为糖类疫苗开发和癌症免疫治疗带来了机遇,但如何高效、高纯地获得合成糖类抗原,以供研究和临床应用,也向寡糖合成方法学提出了挑战.综述了1995年Danishefsky首次以糖烯组装策略全合成Globo-H以来的各种新方法,如:Schmidt的三氯乙酰亚胺酯法、Boons的双向糖苷化法、Wong的基于糖基给体活性差异的一锅煮策略、Seeberger的液相线性合成和固相自动组装法、Huang的多组份反复预活化一锅煮法和最新报道的酶法.就糖合成方法学而言,硫苷法依旧可称为"明星方法",糖烯、三氯乙酰亚胺酯和氟代糖也普遍采用,磷酸酯糖基给体在固相合成中的应用正显示出其新的活力.这些方法代表了当今糖化学的水平和发展趋势. 相似文献
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Based on the Froissart-Martin theorem,the Regge theory and the possible Odderon exchange,the total cross-sectionσtot and the ratio of the real to imaginary parts of the forward scattering amplitude p in the pp and pp elastic collisions in the TOTEM energy region are studied in the FPO model.We consider the contributions of the Froissart bound and of the Pomeron,Reggeon and Odderon exchange terms in the scattering amplitude of the pp and pp elastic collisions.Using the Odderon interceptαo(0)=0.5,our theoretical predictions are in good agreement with the recent results of the TOTEM experiment.These results show that the Odderon,corresponding to the odd elastic scattering amplitude,is likely to exist. 相似文献
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本文利用基于第一性原理的广义梯度近似方法分析研究宽禁带半导体材料CuYO2能带结构、晶格常数和态密度。计算结果表明,CuYO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Y的3d态组成。在进行+U修正之后,随着U参量的增加,CuYO2的价带区和导带区发生分裂,导带区中Y的3d主峰向高能区移动导致导带扩大,带隙也随之扩大,当U取值为3eV时导带底由L点转变为Γ点,表明+U计算主要修正CuYO2导带从而能较好的改进理论带隙值。 相似文献
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Using the first-principles methods, we study the formation energeties and charge doping properties of the extrinsic substitutional defects in kaolinite. Especially, we choose Be, Mg, Ca, Fe, Cr, Mn, Cu, Zn as extrinsic defects to substitute for Al atoms. By systematically calculating the impurity formation energies and transition energy levels, we find that all group-Ⅱ defects introduce the relative shallow transition energy levels in kaolinite. Among them, MgAl has the shallowest transition energy level at 0.08 eV above the valence band maximum. The transition- elemental defects FeAl, CrAl, and MnAl are found to have relative low formation energies, suggesting their easy formation in kaolinite under natural surrounding conditions. Our calculations show that the defects CuAl and ZnAl have the high formation energies and deep transition energy levels, which exclude the possibility of their formation in natural kaolinite. 相似文献
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糖番——一类新型的合成受体分子 总被引:5,自引:0,他引:5
综述了一类中性、手性、水溶性、具有憎水空腔的新型合成受体分子--糖番的合成、结构与性能及其在碳水化合物的识别过程研究中的应用。 相似文献
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