La掺杂和空位对ZnS磁性和光学性能影响的第一性原理研究

利用密度泛函理论框架下的平面波超软赝势法,通过第一性原理对La掺杂与Zn空位(V_(Zn))及La掺杂与S空位(V_S)共存的ZnS体系的电子结构、磁性机理、形成能及吸收光谱进行了研究.结果表明, La掺杂与空位(V_(Zn)或V_S)的空间位置最近时,掺杂体系的形成能最低,体系最稳定.另外,La掺杂与Zn空位共存时,体系具有磁性,且体系的净磁矩与La原子与Zn空位的相对位置有关;La掺杂与S空位共存时,掺杂体系无磁性,但此时体系的禁带宽度最窄且吸收光谱红移最显著.     

Disappearance of Superconductivity and a Concomitant Lifshitz Transition in Heavily Overdoped Bi_2Sr_2CuO_6 Superconductor Revealed by Angle-Resolved Photoemission Spectroscopy

By partially doping Pb to effectively suppress the superstructure in single-layered cuprate Bi_2Sr_2CuO_(6+δ)(Pb-Bi2201) and annealing them in vacuum or in high pressure oxygen atmosphere, a series of high quality Pb-Bi2201 single crystals are obtained with T_c covering from 17 K to non-superconducting in the overdoped region. High resolution angle resolved photoemission spectroscopy measurements are carried out on these samples to investigate the evolution of the Fermi surface topology with doping in the normal state. Clear and complete Fermi surfaces are observed and quantitatively analyzed in all of these overdoped Pb-Bi2201 samples. A Lifshitz transition from holelike Fermi surface to electron-like Fermi surface with increasing doping is observed at a doping level of ~0.35. This transition coincides with the change that the sample undergoes superconducting-to-non-superconducting states.Our results reveal the emergence of an electron-like Fermi surface and the existence of a Lifshitz transition in heavily overdoped Bi2201 samples. This provides important information in understanding the connection between the disappearance of superconductivity and the Lifshitz transition in the overdoped region.     

Syntheses,Crystal Structures and Properties of Mn(Ⅱ) and Co(Ⅱ) Coordination Complexes Based on 1,10-Phenanthroline Derivative

Two new coordination complexes[Mn(L)₂(DNSA)](1) and[Co(L)(1,4-bdc)]_n (2) have been achieved under hydrothermal conditions (H₂DNSA=3,5-dinitro-salicylic acid,1,4-bdc=1,4-benzenedicarboxylic acid and L=2-(2-fluoro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline).1 crystallizes in monoclinic,space group P2_1/c with a=15.871(3),b=17.274(4),c=16.078(3)A,β=113.03(3)^o,V=4056.6(16)A³,Z=4,C₄₅H₂₂Cl₂F₂Mn N₁₀O₇,M_r=978.57,D_c=1.602 g/cm³,F(000)=1980,μ(Mo Ka)=0.536 mm^–1,R=0.0437 and w R=0.1065.2 belongs to the monoclinic system,space group C2/c with a=14.665(2),b=30.856(4),c=11.237(2)A,β=111.166(2)^o,V=4742.0(12)A³,Z=8,C₂₇H₁₄Cl Co FN₄O₄,M_r=517.80,D_c=1.602 g/cm³,F(000)=2312,μ(Mo Ka)=0.889 mm^–1,R=0.0364 and w R=0.0862.The central Mn(II) ion in 1 is six-coordinated by four nitrogen atoms from two L ligands and two oxygen atoms from one DNSA anion.In 2,the two kinds of 1,4-bdc ligands link neighboring Co(II) atoms to yield a two-dimensional layer structure.The luminescence of 1 has been studied in detail.Moreover,thermal behaviors of 1 and 2 are also investigated.     

离子液体-脲基嘧啶酮混合型低收缩率单体的制备及应用

通过加成反应,制备了3种不同分子量的UV固化型的脲基嘧啶酮单体(UPy-PEG),同时合成了UV固化型咪唑类离子液体(IMAA),将两类单体混合,制备了3种UV固化型离子液体-脲基嘧啶酮(IMAA-UPy-PEG)混合单体。将其加入UV固化型环氧丙烯酸树脂中,体系具有较小的体积收缩率。通过核磁氢谱(~1HNMR)证实了IMAA和UPy-PEG单体的成功合成,将两者在冰浴条件下超声,可以得到均匀的混合单体IMAA-UPy-PEG。通过实时红外(RT-FTIR)证实混合单体有较高的光聚合活性。收缩率测试的结果显示混合单体添加量由10%增加到30%时,配方的最大收缩率由5.33%减小到4.81%。与商品化单体HEMA相比,体系的体积收缩率最多可下降3.6%,具有较小的收缩率。涂膜基本性能显示随着混合单体加入量的增加,涂层的硬度及光泽度略有下降,但均在可使用范围内。     

硝酸镧对长柄扁桃试管苗生根的影响

通过极差分析研究了不同浓度的硝酸镧和生长素组合对长柄扁桃试管苗生根的影响。结果表明:对长柄扁桃生根影响的主次因素为硝酸镧(La(NO3)3)>吲哚丁酸(IBA)>吲哚乙酸(IAA),最优组合为La(NO3)320 mg·L-1+IBA 0.2 mg·L-1+IAA 0.2 mg·L-1。在此条件下培养42 d后,长柄扁桃试管苗根的诱导频率达到89%,平均根长达到9.2 cm,每株根的平均个数为9.7个。对长柄扁桃的根组织活力进行测定,结果表明添加镧的处理组根系还原力是对照(不加镧)组的1.57倍。经过移栽驯化2个月后,长柄扁桃组培苗的移栽成活率达到94%,株高是对照的1.53倍。     

具有抗多种活性氧酶功能的金属卟啉的研究—钌卟啉仿酶活性测试

二价金属钌卟啉[Ru^Ⅱ(4-Cl-TPP)(CO)](1),[Ru^Ⅱ(4-MeO-TPP)(CO)](2),[Ru^Ⅱ(C,4,5-MeO-TPP)(CO)](3)和六价金属钌卟啉[Ru^Ⅵ（4Cl-TPP)(O)2](4),[Ru^Ⅵ(4-MeO-TPP)(O)2](5),[Ru^Ⅵ(3,4,5-MeO-TPP)(O)2](6)被合成，配合物1－6作为超氧化物歧化酶（SOD）和过氧化氢酶（CAT）功能模拟酶被测试，核黄素－蛋胺酸光照法证实，钌啉啉在不同浓度范围内有催化歧化O^.-2的作用，分光光度法证实能催化H2O2分解，用小鼠肝匀浆法测度试结果表明：金属钌啉具有良好的抗脂质过氧化作用，提出了金属钌卟啉在催化歧化超氧阴离子自由基（O^.-2)和催化分解过氧化氢（H2O2）协同过程中的可能机理，并讨论了卟啉环上不同取代基对催化活性的影响。     

A two-dimensional analytical subthreshold behavior model for junctionless dual-material cylindrical surrounding-gate MOSFETs

A two-dimensional analytical subthreshold behavior model for junctionless dual-material cylindrical surrounding- gate （JLDMCSG） metal-oxide-semiconductor field-effect transistors （MOSFETs） is proposed. It is derived by solving the two-dimensional Poisson＇s equation in two continuous cylindrical regions with any simplifying assumption. Using this analytical model, the subthreshold characteristics of JLDMCSG MOSFETs are investigated in terms of channel electro- static potential, horizontal electric field, and subthreshold current. Compared to junctionless single-material cylindrical surrounding-gate MOSFETs, JLDMCSG MOSFETs can effectively suppress short-channel effects and simultaneously im- prove carrier transport efficiency. It is found that the subthreshold current of JLDMCSG MOSFETs can be significantly reduced by adopting both a thin oxide and thin silicon channel. The accuracy of the analytical model is verified by its good agreement with the three-dimensional numerical simulator ISE TCAD.     

键联环糊精、糖苷的卟啉及金属卟啉的合成

全甲基化－６－羟基－β－环糊精（ＰＭβ－ＣＤ－ＣＨＯＨ）在Ｎ２气流下与三氟甲基磺酸酐反应得到全甲基化－６－三氟甲基磺酸酯－β－环糊精（ＰＭ－β－ＣＤ－ＣＨ２ＯＴｆ）（６）。６分别与５－（ｐ－氨基苯基）－１０,１５,２０－三苯基镍（钌羰基）卟啉「ＮｉＴＰＮＨ２Ｐ」（２）和「Ｒｕ（ＣＯ）ＴＰＮＨ２Ｐ」（３）综合得到化合物７和８．１－溴－２,３,４,６－Ｏ－乙酰基－α－Ｄ－葡萄糖（４）和１－溴－２,３,     

痂囊腔菌素A的结构

对实验室生物合成方法制得的痂囊腔菌素A做X射线晶体衍射测定,与文献对照,所属品系及空间群相同,晶胞参数接近,但发现北醌母体外的侧基构型有明显差异,主要表现在两个手性碳原子是R-R型而非S-S型,分别以衍射数据和分子力学优化数据为起始结构,进行STO-3G水平上的结构全优化。计算结果表明所制得的痂囊腔菌素A是一种新的光学活性对映体,由此推测痂囊腔菌素A的高光敏活性可能与手性结构特征有关。     

二维正交各向异性位势问题的高阶单元快速多极边界元法

研制了一种适用于二维正交各向异性位势问题的高阶单元(线性单元和二次单元)快速多极边界元法. 在快速多极边界元法中, 源点对于远场区域的积分采用快速多极展开式计算, 而对于近场区域的积分则直接进行计算. 高阶单元的使用使得近场积分, 尤其是奇异积分和几乎奇异积分的计算更加复杂. 通过引入复数表达对其进行简化, 若边界采用线性单元插值, 近场积分可直接解析计算; 若采用二次单元插值, 则给出一个半解析算法计算近场积分. 高阶单元奇异积分和几乎奇异积分计算难题的解决, 使得高阶单元快速多极边界元法不仅能够计算一般结构, 也能被应用于超薄体结构, 拓宽了高阶单元快速多极边界元法的适用范围. 数值算例表明, 若计算精度一定, 高阶单元快速多极边界元法较常值单元快速多极边界元法使用的单元数量显著减少, 且高阶单元快速多极边界元法计算时间与自由度数量成线性关系, 其计算效率仍处于$O(N)$量级, 因此高阶单元快速多极边界元法可更加高效求解大规模问题.