Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+(q>2) ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.     

三甲基苯基六氟磷酸铵离子液体结构性质的密度泛函研究

离子液体以其独特性质广受关注,人们对其潜在的利用价值做了大量的研究.本文采用密度泛函（DFT）B3LYP/6-31(d)的方法计算了三甲基苯基六氟磷酸铵离子液体的几何和电子结构,对比对了三种不同的优化结构.通过自然键轨道(NBO)分析,得到各原子的电荷分布,并用二阶微扰稳定化能分析了阴阳离子间相互作用.结果发现：阴离子分布在阳离子周围的三个区域,所有离子对中阴阳离子间有电荷的转移,且都存在多重氢键作用,阴阳离子间的电荷转移主要是通过LPF→σ*C-H 相互作用.     

银镜反应制备纳米蛾眼减反结构法

为了降低光学表面的菲涅耳反射,提出了一种制备仿生减反结构的方法.利用银镜反应并结合退火处理在硬性材质基底表面制备银纳米粒子,经反应离子刻蚀工艺,在基底表面形成一层纳米蛾眼减反结构.分析了周期分布和随机分布纳米蛾眼的光学特性,实验研究了退火参量和刻蚀参量对银纳米颗粒直径、密度以及高度的影响,并在硅和石英基底上分别制备了随机减反结构.测试结果表明:硅基平均反射率小于4.5%,双面石英基透过率达98.1%.理论和实验均表明:随机分布的纳米仿生蛾眼结构具有宽光谱、广视角和高减反特性,所提出的制备方法具有简便易行、低成本、大幅面等优点,在光电器件中具有良好的潜在应用前景.     

Heat Transport of Electron-Doped Cobaltates

Within the t-J model, the heat transport of electron-doped cobaltates is studied based on the fermionspin theory. It is shown that the temperature-dependent thermal conductivity is characterized by the low-temperature peak located at a finite temperature. The thermal conductivity increases monotonously with increasing temperature at low-temperatures T 〈 0.1 J, and then decreases with increasing temperature for higher temperatures T 〉 0.1 J, in qualitative agreement with experimental result observed from NaxCoO2.     

强磁场对金属离子掺杂CaTiO_3结构和光学性能的影响

研究了800℃条件下不同制备磁场强度(最高12 T)对Ca Ti O3及其浸渍掺杂样品在结构和光学性能方面的影响.研究表明:样品吸光性能随浸渍掺杂的离子浓度的增大而提升,且发生红移现象;相同掺杂浓度下,磁场下制备样品的吸光性能均较非磁场下制备的样品有所提高,但不同磁场强度下所制备样品的吸光曲线彼此差异不大;此外,磁制备纯Ca Ti O3晶体粉末的X-射线衍射曲线峰左移,紫外-可见漫反射光谱吸收截止波长增长,这表明强磁场可使Ca Ti O3晶面间距和晶格常数增大、禁带宽度减小.     

Raman spectrum study of graphite irradiated by swift heavy ions

Highly oriented pyrolytic graphites are irradiated with 40.5-Me V and 67.7-Me V ^112Sn-ions in a wide range of fluences： 1×10^11 ions/cm^2–1×10^14ions/cm^2. Raman spectra in the region between 1200 cm^-1 and 3500cm^-1 show that the disorder induced by Sn-ions increases with ion fluence increasing. However, for the same fluence, the amount of disorder is greater for 40.5-Me V Sn-ions than that observed for 67.7-Me V Sn-ions, even though the latter has a slightly higher value for electronic energy loss. This is explained by the ion velocity effect. Importantly, ～ 3-cm^-1frequency shift toward lower wavenumber for the D band and ～ 6-cm^-1 shift toward lower wavenumber for the 2D band are observed at a fluence of 1×10^14 ions/cm^2, which is consistent with the scenario of radiation-induced strain. The strain formation is interpreted in the context of inelastic thermal spike model, and the change of the 2D band shape at high ion fluence is explained by the accumulation of stacking faults of the graphene layers activated by radiation-induced strain around ion tracks. Moreover,the hexagonal structure around the ion tracks is observed by scanning tunneling microscopy, which confirms that the strains near the ion tracks locally cause electronic decoupling of neighboring graphene layers.     

电感耦合等离子体原子发射光谱法及离子选择电极法测定荧光级氧化钇中痕量铈的研究

文章描述了荧光级氧化钇中痕量稀土铈的测定方法,在溴酸钾存在下,5摩尔/升HNO_3介质中,以P507萃取微量铈,然后有机相用硝酸、过氧化氢反萃取、再将水相浓缩定容,然后以电感耦合等离子体原子发射光谱法分析。同时用铈的离子选择电极以二次标准加入法作第二种手段分析。样品溶液以乙醇预去溶方式引入等离子体,测定下限为2微克/克,方法简单、快速、准确。离子选择电极法测定铈离子下限1×10～(-5)摩尔/升,回收率为94-101%,方法简单,结果满意、价格便宜。     

稀有类铥铋离子辐射光谱的相对论识别

用全相对论多组态自洽场方法,计算了高离化类铥铋原子BiXV的1s、2s、2p-、2p、3s、3p-、3p、3d-、3d、4s、4p-、4p、4d-、4d、4f-、4f、5s、5p-、5p、5d-、5d、5f-、5f、5g-、5g、6s、6p-、6p、6d-、6d、6f-、6f、6g-、6g、7s、7p-、7p、7d-、7d、7f-、7f、7g-、7g、8s、8p-、8p、8d-、8d轨道的2249个精细结构能级和辐射寿命以及其他各种跃迁参数.能级和波长的计算值和实验值符合得好.另外还发现了一些辐射寿命较长的亚稳态能级.     

以P507为载体的支撑液膜体系中Ni^2＋离子的迁移

本工作研究了以Ｐ５０７为载体的支撑液膜体系中，搅拌速率、温度、原料相中Ｎｉ＾２＋离子起始浓度、载体浓度以及反萃相酸度等因素对Ｎｉ＾２＋离子迁移的影响。实验表明，搅拌速率达到５００ｒｐｍ以上对Ｎｉ＾２＋离子迁移通量影响不大；迁移通量随着原料相中Ｎｉ＾２＋离子起始浓度增加到４．５ｍｍｏｌ／ｌ以上时基本上不再增加，这说明此时膜内络合物浓度已接近炮和；从Ａｒｒｈｅｎｉｕｓ关系得到的迁移活化能为３６．６ｋＪ     

Mg、Ge、Te、Zn掺杂LiFePO_4电子结构的第一性原理计算

本文采用第一性原理研究了Mg、Ge、Te、Zn掺杂的LiFePO_4的能带结构、总态密度以及分态密度.研究结果显示:Mg、Ge、Te、Zn掺杂的LiFePO_4的带隙低于本征体系,有利于电子的跃迁.本征LiFePO_4的能带与掺Mg、Ge、Te、Zn体系带隙之差分别为0.04 e V,0.263 e V,0.691 e V,1.251 e V,说明掺杂Mg、Ge、Te、Zn能够有效的对其能带实现精确调控.在费米能级处,Mg、Ge、Te、Zn掺杂LiFePO_4的态密度主要由Fe的d轨道贡献.