氢键铁电体相变的格林函数理论(Ⅱ)

在文献[1]的基础上,计算了包括四体相互作用项的氢键铁电系统自由能,给出了确定铁电一级相变时序参数跃变和居里温度的表示式。通过对自由能在相变温度附近行为的详细分析,表明了微观理论结果与朗道热力学理论完全一致,并给出了朗道自由能表示式中各系数与微观相互作用参数之间的关系,使各系数的物理意义更加明确。再通过与PbHPO₄,PbDPO₄和H₂C₄O₄等晶体的实验结果比较,进一步证明本文理论能成功地处理氢键铁电体的一级相变和二级相变问题。 关键词：     

Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.     

Effect of trifluoroethylene monomers on molecular conformation of poly（vinylidene fluoride-trifluoroethylene） copolymer

Hartree－Fock and density functional theory (DFT) methods were employed to study poly (vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] molecular chains with different VDF contents. The dependence of dipole moment of P(VDF-TrFE) chains on VDF content obtained from our calculation is in good agreement with the experiment. The TrFE monomer plays an important role in introducing the gauche bond into copolymer chains. A possible mechanism was interpreted.     

不同介孔材料固定青霉素酰化酶的稳定性研究

介孔材料由于具有在2～30nm之间可调的纳米级规则孔道、大比表面积和强吸附性能而成为固定化酶的优良载体．将酶固定于介孔材料的孔道中制备成的固定化酶与溶液酶相比,有易于与产物分离,并可回收和反复使用,可降低生产成本,减少酶的自水解和保持酶的活性．青霉素酰化酶（Penicillin acylase,PGA,EC．3．5．1．11）又称为青霉素酰胺酶或青霉素氨基水解酶,该酶属于球蛋白,分子量较大,由2个亚基组成：分子量为19500的含有侧链结合位点的亚基和分子量为60000的含有催化位点的亚基．