钠5S态与基态钾原子的碰撞能量转移

在Ｎａ－Ｋ混合蒸汽中，利用染料激光器，将基态Ｎａ原子双光子激发到５Ｓ态。用荧光法测量了过程Ｎａ（５Ｓ）＋Ｋ（４Ｓ）→Ｎａ（３Ｓ）＋Ｋ（８Ｄ，１０Ｓ）的碰撞转移截面，Ｋ８Ｄ，１０Ｓ对Ｎａ５Ｓ的荧光比中，含有Ｋ８Ｄ１０Ｓ碰撞转移的影响。第２个实验可以消除这个影响，双光子激发Ｋ原子到８Ｄ（或１０Ｓ）探测８Ｄ（１０Ｓ）对１０Ｓ（８Ｄ）的荧光比，Ｎａ（５Ｓ）→Ｋ（８Ｄ，１０Ｓ）碰撞转移截面（１０－１５ｃｍ２）分别是１０．５±４．２和９．５±３．８     

激发态Na和K原子间的碰撞能量合并

置于同一池中的Ｎａ原子和Ｋ原子，分别被连续染料激光器和Ｋ光谱灯激发型Ｎａ（３Ｐ），Ｋ（４Ｐ），Ｎａ（３Ｐ）原子密度由吸收等效宽度技术测定。利用调制技术，分离出了由异核碰撞产生的荧光光谱，观察到了Ｎａ（３Ｐ）和Ｋ（４Ｐ）间的磁能量合并现象，并测定了其碰撞截面。     

Bi2Sr2CaCu2O8+y掺Na样品的超导机制

用熔融法制备了Bi₂Sr₂CaCu₂O_8+y掺Ｎａ多晶样品，转变温度Ｔ_c提高到９０Ｋ以上，最大的零电阻温度达到９２．５Ｋ。在流动氧气退火后，未掺Ｎａ样品Ｔ_c显著降低，而掺Ｎａ样品Ｔ_c几乎不变，说明二者Ｔ_c提高具有不同的机制。据此我们认为Ｎａ替代了Ｂｉ而使Ｂｉｏ层电荷失去平衡，Ｃｕｏ面上电子转移到Ｂｉｏ层而形成空穴，空穴和电子的吸引相 关键词：     

一种基于密度泛函理论计算晶体结合能的变分法

提出了一种基于密度泛函理论计算晶体结合能的变分法，利用该方法初步计算了ＬｉＦ、ＮａＦ、ＫＦ、ＬｉＣｌ、ＮａＣｌ和ＫＣｌ这六种典型离子晶体的结合能、平衡晶格常数和体弹性模量，与实验结果进行了比较，分析了存在的问题，并指出了与其它同类方法相比该方法的优点     

利用酒石酸钾钠增感效应原子吸收光谱法测定合金钢及水样中的铬

研究了在空气－乙炔焰中酒石酸钾钠（ＮａＫＣ４Ｈ４Ｏ６）对Ｃｒ（Ⅵ）的火焰原子化行为的影响，发现ＮａＫＣ４Ｈ４Ｏ６对Ｃｒ（Ⅵ）有显著的增感效应，在提高测定Ｃｒ（Ⅵ）灵敏度的同时，亦提高了ＦＡＡＳ法测定铬（Ⅵ）的选择性。方法已用于合金钢及水样中铬的分析测定，得到了满意的结果。     

有限温度下Aa4团簇赝转动的局域Lyapunov指数研究

在紧束缚分子动力学模型基础上,对具有Ｄ２ｈ对称性的Ｎａ团簇在不同温度Ｔ＝７６Ｋ、１１２Ｋ、２１２Ｋ和２２４Ｋ下热力学行为进行了研究。根据局域Ｌｙａｐｕｎｏｖ指数分布的变化,对由温度Ｔ＝７６Ｋ、１１２Ｋ向温度Ｔ＝２１２Ｋ、２２４Ｋ的变化中会出现的赝转动所表现的混沌现象进行了分析。     

辅助光对NaCl（OH~－）和KCl（Na~＋，OH~－）晶体中的类F_2~＋型色心激光输出的影响

文中报进了有关辅助光对ＮａＣｌ（ＯＨ~－）及ＫＣｌ（Ｎａ~＋，ＯＨ~－）：色心激光输出功率影响的主要研究结果。初步探讨了辅助光作用的物理机制。     

NaCl（OH－）中K~＋对F＋2型心的形成及其光谱性质的影响

研究了Ｋ＋对ＮａＣｌ（ＯＨ－）中（Ｆ＋２）Ｈ心的形成及其光谱性质的影响。结果表明，Ｋ＋的存在抑制了Ｆ＋２型心的形成，改变了（Ｆ＋２）Ｈ心的光谱性质，拓宽了发射谱的半功率谱宽。从而修正了Ｐｏｌｏｃｋ的实验结果。同时指出，研制具有更宽波长发射范围的Ｎａ１－ｘＫｘＣｌ（ＯＨ－）复合基质Ｆ＋２型色心激光材料是可能的     

巴基球C60内嵌原子（Li,Na,K,Rb,Cs;F,Cl,Br,I）的稳定存…

本文用量子化学ＥＨＭＯ／ＡＳＥＤ方法对巴基球Ｃ６０内嵌原子（Ａ＝Ｌｉ，Ｎａ，Ｋ，Ｒｂ，Ｃｓ；Ｆ，Ｃｌ，Ｂｒ，Ｉ）进行了计算。结果表明除Ｌｉ，Ｎａ外，其它元素当置于Ｃ６０笼中心附近时，复合物能量最低，最稳定；对于内嵌Ｌｉ，Ｎａ原子的巴基球（Ｌｉ＠６０）及（Ｎａ＠Ｃ６０），当Ｌｉ，Ｎａ位于围绕中心的一个球壳层（ｒ－１．５Ａ）内时最稳定。     

用电动热法测定NaBr在甲醇—水体系中298.15K下的离子迁移数

建立了一套电动势法测量电解溶液中离子迁移数的实验装置，通过对ＮａＢｒ－Ｈ２Ｏ、ＮａＢｒ－ＭｅＯＨ两个体系在２９８．１５Ｋ下电动势值的测定，得到的钠离子迁移数及钠离子极限电导与文献值一致，表明了该装置的可靠性和准确性。     

Na(n)(5<=n<=10)小团簇相变

采用紧密结合的分子动力学模型,对Na(n)(5<=n<=10)小团簇的键长涨落、势能、热容量等熔化性质在50K到1500K温区进行了模拟研究,结果表明：它们发生两次相变,一种在230K到300K的温度范围内,依次有块体玻璃态转变;一种在550K到870K温度段,依次经历了熔化相变.同时也得到随着团簇体系的减小,势能由下向上排列的曲线,即体系的势能由低变高.     

钠原子团簇物理学

发展了一个与距离相关的紧密结合分子动力学模型来系统研究钠原子团簇Ｎａｎ的结构、热力学和碰撞动力学性质．计算结果能够很好地符合从头计算法（ａｂｉｎｉｔｉｏｎ）的计算结果和实验结果．同时也探讨了这种有限数目团簇随温度升高可能发生的从类固相到类液相的相变和在碰撞过程中形成双团簇（Ｎａｎ）２的动力学稳定性． Based on the tight binding molecular dynamics, the structural, thermodynamical and collision properties are systematically studied for Nan. Present claculations are successful in reproducing some of the experimental data and in agreement very well with some other ab initio calculations. We also investigate the transition from solid like phase to liquid like phase with increasing temperature for this finite system and the stability of dimer (Nan)2 formed in cluster collisions.     

23Na NMR in the relaxor ferroelectric Na1/2Bi1/2TiO3

The ²³Na NMR spectra of a Na_1/2Bi_1/2TiO₃ crystal are studied at frequencies of 79.4 and 15.7 MHz in the temperature range 150–720 K. It is revealed that, at all temperatures, the crystal contains regions with a nearly cubic matrix and polar clusters. The temperature dependence of the local distortion of the Na environment in the clusters is determined. The dynamics of the reorientation of the local cluster polarization in the tetragonal and trigonal NBT phases is analyzed.     

23Na NMR study of the local order in the Na1/2Bi1/2TiO3 structure in a weak magnetic field

The orientation dependences of the second-order quadrupole shifts of the central component in the ²³Na NMR spectrum were studied in the temperature range 293–760 K. The profile of the spectral distribution is calculated using various models of the Na_1/2Bi_1/2TiO₃ structure. The calculations agree with the experimental data for the monoclinic structure of a polar cluster with two Na displacement components: a displacement along the [111] _p direction and a small displacement statistically or dynamically disordered over six equally probable [100] _p -type directions. Tetragonal-phase nuclei and monoclinic clusters with a very small displacement component along the [111] _p direction are found to coexist and have close energies over the temperature range 580–610 K. The results obtained provide new information concerning the character of the diffuse phase transition at 610 K.     

Interaction of ethylene with palladium clusters supported on oxidised tungsten foil

The reactivity with ethylene of palladium clusters supported on oxidised tungsten foil has been investigated by synchrotron radiation-induced photoelectron spectroscopy and temperature programmed desorption. The effect of the heat pre-treatment of the sample on the interaction strength with ethylene is demonstrated. Already at room temperature, adsorption of ethylene causes breaking of both the C-H and C-C bonds and the appearance of a highly reactive C₁ phase with unsaturated bonds. A part of this phase is oxidised to carbon monoxide by oxygen supplied by the support immediately after ethylene adsorption. Another part of ethylene is probably adsorbed in the form of ethylidyne. Heating at temperatures between 400 K and 500 K brings about the dissolution of the C₁ phase in the shallow subsurface region of the Pd clusters. Further oxidation of the C₁ phase by oxygen from the support proceeds at ∼600 K. Substantial reduction of the concentration of C₁ phase at room temperature is observed after heat pre-treatment of the sample at 500 K, while complete suppression of the room temperature ethylene chemisorption proceeds upon heat pre-treatment at 800 K. This effect is related to thermally induced encapsulation of palladium clusters in surface tungsten oxide.     

Melting of dense sodium

High-pressure high-temperature synchrotron diffraction measurements reveal a maximum on the melting curve of Na in the bcc phase at approximately 31 GPa and 1000 K and a steep decrease in melting temperature in its fcc phase. The results extend the melting curve by an order of magnitude up to 130 GPa. Above 103 GPa, Na crystallizes in a sequence of phases with complex structures with unusually low melting temperatures, reaching 300 K at 118 GPa, and an increased melting temperature is observed with further increases in pressure.     

Pressure Study on New Superconducting Germanium Clathrates

We investigate the low temperature properties of the recently discovered clathrates Ba 6 Ge 25 and Na 2 Ba 4 Ge 25 by tuning both materials with hydrostatic pressure. At ambient pressure, Ba 6 Ge 25 undergoes a two-step structural phase transition between 230 K and 180 K from metallic behavior to a high-resistivity state. A superconducting transition occurs at T_{C}\approx 0.24\,\hbox{K} out of the resulting bad metal ( \rho_{0}\approx 1.5\,\hbox{m}\Omega\;\hbox{cm} ). With increasing pressure, the structural phase transition is shifted to lower temperature but T C increases drastically. T C reaches a maximum value of 3.85 K at the critical pressure p_{C}\approx 2.8\,\hbox{GPa} , where the structural distortion is completely suppressed and the system exhibits metallic behavior. On replacing 1/3 of the Ba atoms with Na (Na 2 Ba 4 Ge 25 ), no structural transformation is observed below room temperature, and the superconducting transition temperature is higher (T_{C}(p = 0) \approx 1.05\,\hbox{K}) than in the undoped case at ambient pressure but decreases slightly with increasing pressure.     

Enhancement of local superconductivity in ferromagnetic FeCrB metallic glass by Ar+ ion irradiation

We have reinforced local superconductivity in ferromagnetic Fe(67)Cr(18)B(15) metallic glasses by ion irradiation. Superconductivity in this medium appears due to the presence of large-scale layered clusters of metallic Fe-Cr phase, 150-230 ? in size, with a ferromagnetic (or superparamagnetic) Fe-rich core and nonmagnetic Cr-rich superconducting shell. Here we show that due to the intensification of concentration phase separation in the Fe-Cr clusters under ion (Ar(+)) irradiation, the volume of the superconducting phase increases from the initial 0.4-0.5% up to 7-8%. After irradiation, the resistivity jump Δρ/ρ in the temperature range T=3.1-3.6 K increases ～14 times, reaching 19%, as compared to 1.36% for the initial sample. In the interval of T=3.1-3.6 K, the rate of resistance change reaches 79% K(-1) for the irradiated sample instead of 3.6% K(-1) for the initial sample. In the same temperature interval, the rate of magnetoresistance change increases from 3% K(-1) for the initial sample up to 70% K(-1) after irradiation.     

Molecular rearrangement and cluster formation in the secondary ion mass spectra (SIMS) of fluoride salts

Secondary ion clusters with mass greater than 700 amu, e.g., K(KF)₁₂⁺ and up to 27 atoms, e.g., Na(NaF)₁₃⁺, have been observed in the static SIMS spectra of MF (M = Li, Na, K), NaBF₄, and KPF₆. The long series of detected cluster ions of the type M(MF)_n⁺ indicates that there is a high degree of stability associated with these clusters. The observation of such clusters in the NaBF₄ and KPF₆ spectra suggest that there is significant molecular rearrangement occurring in the secondary ion emission process from such salts. The secondary ion Intensities provide a crude fit to the Saha-Eggert equation, yielding an electron temperature of ~12,000 K. The data are consistent with the plasma model of surface ionization in which rearrangement and cluster formation occur in the plasma.     

Rayleigh instabilities in multiply charged sodium clusters

The stability of multiply charged sodium clusters Na(q+)(n) (q< or =10) produced in collisions between neutral clusters and multiply charged ions A(z+) ( z = 1 to 28) is experimentally investigated. Multiply charged clusters are formed within a large range of temperatures and fissilities. They are identified by means of a high-resolution reflectron-type time-of-flight mass spectrometer (m/deltam approximately 14 000). The maximum fissility of stable clusters is obtained for z = 28 and is X approximately 0.85+/-0.07, slightly below the Rayleigh limit (X = 1). It is mainly limited by the initial cluster temperature (T approximately 100 K).