Substrate-induced freezing of alkane monolayers adsorbed on Au(1 1 1) dependant on the alkane/gold misfit

The molecular structure of the interfaces between pure C_nH_2n+2 (n=10, 12, 14, 16) and Au(1 1 1) surface has been studied by scanning tunneling microscopy. At 291 K, self-organized monolayers with a lamella structure are formed with these alkanes. The ordered monolayers are melting at temperature higher by 46, 28, 15, 5 K than the melting point of bulk C_nH_2n+2 crystals with n=10, 12, 14, 16, respectively. Two kinds of melting process were observed: (i) a direct solid/liquid phase transition within the monolayer for C₁₀H₂₂, C₁₂H₂₆ and C₁₄H₃₀ molecules, (ii) an intermediate phase for C₁₆H₃₄ molecules. This mesophase corresponds to a two-dimensional liquid crystal formed by molecules moving along their axis and along Au1 1 0. These results agree well with calculations using a geometric model taking in account the misfit between the CH₂–CH₂–CH₂ period along alkyl chain and the gold lattice along 1 1 0 direction.     

High temperature transport processes in lithium niobate

The electrical conductivity of single crystal lithium niobate (LiNbO₃) was determined as a function of temperature for various oxygen partial pressures. The electrical conductivity is proportional to P_o2^−1/4 which can be explained by a defect equilibrium involving singly ionized oxygen vacancies and electrons.

Measurements of electrical transport numbers at 1000°K show the electrical conductivity of LiNbO₃ to be ionic at one atmosphere of oxygen and electronic at low oxygen partial pressures.

Thermoelectric measurements indicate that LiNbO₃ at low oxygen partial pressures is n-type and that the concentration of electrons at 1000°K and in an atmosphere of 50% C0/50% CO₂a is 4 × 10¹⁷cm³ with a mobility of 1.7 cm²V sec.

The diffusion of oxygen in LiNbO₃ was determined as a function of temperature at an oxygen partial pressure of 70 Torr. by measuring O¹⁸/O¹⁶ isotope exchange with the gas phase as a function of time. The diffusion data may be represented by D = 3.03 × 10⁻⁶ exp (−29.4 kcal mole⁻¹/RT)cm²sec. Consideration of the Nernst-Einstein relation for oxygen and the variation in conductivity with Li₂O activity indicate that the ionic conduction is caused by transport of lithium ions.     

Ge-Sb-Se硫系玻璃的折射率和热光系数

Ge-Sb-Se硫系玻璃被认为是极佳的红外传输材料和有潜力的非线性光学材料.在光学设计中,玻璃的线性折射率(n)及其热光系数(ζ)是关键技术参数.以预测和调控Ge-Sb-Se玻璃的n和ζ为目的,考察了玻璃的n,ζ,密度(d)和体积膨胀系数(β)与化学参数dSe和拓扑网络结构参数r的内在联系.研究发现,玻璃的n随d的增加而增大;ζ随β的增大而近似线性减小;β随dSe的减小或r的增大而减小;当Ge含量固定时, d随dSe的减小或r的增大而增大,当Sb含量固定时, d在dSe=0时具有最小值.基于实测d和n,拟合获得了Ge, Sb和Se元素在2—12μm波段的摩尔折射度(R_i),分别为R_(Ge)=10.16—10.50 cm~3/mol,RSb=16.71—17.08 cm~3/mol和RSe=11.15—11.21 cm~3/mol,根据d和R_i计算得到的n与实测值的偏差小于1%.基于实测ζ和β,拟合得到了Ge, Sb和Se元素在2—12μm波段的摩尔折射度温度系数(φ_i),分别为φ_(Ge)=21.1—22.6 ppm/K,φ_(Sb)=7.2—8.4 ppm/K和φ_(Se)=90.2—94.2 ppm/K,根据β和φ_i计算得到的ζ与实测值的偏差小于6 ppm/K.     

Structural and optical properties of thermally evaporated Bi2Te3 films

Bi₂Te₃ films were prepared by thermal evaporation technique. X-ray diffraction analysis for as-deposited and annealed films in vacuum at 150 °C were polycrystalline with rhombohedral structure. The crystallite size is found to increase as the film thickness increases and has values in the range 67–162 nm. The optical constants (the refractive index, n, and absorption index, k) were determined using transmittance and reflectance data in the spectral range 2.5–10 μm for Bi₂Te₃ films with different thicknesses (25–99.5 nm). Both n and k are independent on the film thickness in the investigated range. It was also found that Bi₂Te₃ is a high refractive index material (n has values of 4.7–8.8 in the wavelength range 2.5–10 μm). The allowed optical transitions were found to be direct optical transitions with energy gap  eV. The optical conductivities σ₁ = ƒ(hν) and σ₂ = f(hν) show distinct peaks at about 0.13 and 0.3 eV, respectively. These two peaks can be attributed to optical interband transitions.     

Stationary interphases with extended alkyl chains: A comparative study on chain order by solid-state NMR spectroscopy

Stationary interphases with long n-alkyl chains (n = 18, 22, 30, 34) have been examined by solid-state NMR spectroscopy. The determination of the silane functionality and the degree of cross-linking of silane ligands on the silica surface was performed by ²⁹Si CP/MAS NMR spectroscopy. High-speed ¹H MAS and ¹³C CP/MAS NMR spectroscopy were utilized to assess alkyl chain order and mobility of the different bonded phases. For this purpose, ¹H NMR line widths and ¹³C chemical shifts have been evaluated. It is shown that stationary phase order and rigidity increase with alkyl chain length. In addition, the temperature-dependent trans/gauche conformational change occurs at higher temperatures for a polymeric C₃₄ phase compared with a C₃₀ sorbent. This behaviour is discussed in the context of previously reported Chromatographic (HPLC) shape selectivity differences.     

Investigation of inhomogeneous barrier height of Au/Bi4Ti3O12/n-Si structure through Gaussian distribution of barrier height

Au/Bi₄Ti₃O₁₂/n-Si structure is fabricated in order to investigate its current-voltage (I-V) characteristics in a temperature range of 300 K-400 K. Obtained I-V data are evaluated by thermionic emission (TE) theory. Zero-bias barrier height (Φ_B0) and ideality factor (n) calculated from I-V characteristics, are found to be temperature-dependent such that Φ_B0 increases with temperature increasing, whereas n decreases. Obtained temperature dependence of Φ_B0 and linearity in Φ_B0 versus n plot, together with lower barrier height and Richardson constant values obtained from Richardson plot, indicate that the barrier height of the structure is inhomogeneous in nature. Therefore, I-V characteristics are explained on the basis of Gaussian distribution of barrier height.     

Thermoelectric power and irreversibility field of (Hg,Tl)2Ba2Can−1CunOy (n=2–5) superconductors

We have measured the thermoelectric power, S, and the irreversibility field, H_irr, of the superconducting samples of (Hg,Tl)₂Ba₂Ca_n−1Cu_nO_y (n=2–5). S values for the (Hg,Tl)-22(n−1)n above their T_c's drastically increase with increasing n. Judging from the S values at room temperature, the n=2 and 3 samples are located in the overdoped region, the n=4 is in the almost optimally doped and the n=5 is in the underdoped region. H_irr values for the n=4 and 5 samples are higher than those for the as-synthesized and annealed n=3 samples. It is considered that the enhancement in H_irr is due not only to the increase of hole concentration but to the increase in the number of CuO₂ sheets.     

WnNim(n+m=8)团簇轨道能级与芳香性的理论研究

用密度泛函理论(DFT)中的b3lyp方法,在Lanl2dz基组水平上对W_nNi_m(n+m=8)团簇的各种可能构型进行几何参数全优化,得到它们的基态构型;并对基态构型的轨道能级分布、能隙、HOMO、LUMO能级、芳香性和热力学性质进行分析,结果表明:团簇W₅Ni₃和W₆Ni₂的Alpha轨道和Beta轨道是完全简并的,所有电子都是严格两两配对的;团簇W₂Ni₆能隙最小,化学活性最强,组成前线轨道的成分基本相同;W₆Ni₂能隙最大,化学活性最弱;团簇W₁Ni₇,W₅Ni₃,W₆Ni₂,W₇Ni₁具有芳香性,W₂Ni₆具有反芳香性;团簇的生成焓都是负值,为放热反应,热力学上是稳定的.     

Synthesis and characterization of wide range mesogenic esters based on asymmetrical 2,5-disubstituted 1,3,4-thiadiazole

A homologous series of new 13 esters, 4-(5-(p-tolyl)-1,3,4-thiadiazol-2-yl)-phenyl-4-alkoxybenzoate, (IV_n), based on 1,3,4-thiadiazole core has been synthesized. The structures of these esters were confirmed by Fourier transform infrared spectroscopy, proton nuclear magnetic resonance and mass techniques. Their mesophases behavior was investigated with hot-stage polarizing optical microscope and differential scanning calorimetry. The thermal stability for most of these derivatives was measured by thermal gravimetric analysis. All the target esters showed enantiotropic mesomorphic behaviors with nematic and nematic/smectic C phases. The phase transition temperatures and liquid crystalline properties were affected by the nature of heterocyclic ring and the length of the alkoxy chain. Only the nematic phase was observed in the first 10 derivatives, (n = 1–10), while the last 3, (n = 12, 16 and 18) showed nematic and smectic C phases. These compounds demonstrated high liquid crystalline ranges, both in heating and cooling cycles. The mesomorphic results obtained were compared with the reported analogs of similar constituents.     

The oxidation of fullerene [C70] with various oxidants by ultrasonication

The reaction of C₇₀ by ultrasonication with various oxidants such as 3-chloroperoxy benzoic acid (Fluka 99%), 4-methyl morpholine N-oxide (Aldrich 97%), chromium (VI) oxide (Aldrich 99.9%), and oxone^® monopersulfate compound, at room temperature causes the oxidation of fullerene [C₇₀(O)_n] (n=1–2 or n=1). The FAB-MS, UV–visible, FT-IR spectra, and HPLC analysis confirmed that products of fullerene oxidation are [C₇₀(O)_n] (n=1–2 or n=1).     

密度泛函理论研究BeSin(n=1-12)团簇的结构、稳定性与电子性质

运用密度泛函理论(DFT),考虑多种初始构型下的自旋多重态,在B3LYP/6-311G基组水平上研究BeSi_n(n=1-12)团簇的平衡几何结构、电子性质、振动光谱与极化率.结果表明:BeSi_n团簇在基态附近有许多能量非常接近的同分异构体,且BeSi_n团簇的基态结构绝大多数为立体结构.n=1时,体系的基态为自旋三重态,n≥2时,则为单重态.铍原子的掺入使得主团簇的电子性质发生了明显的变化,掺杂使得体系的化学稳定性降低.BeSi₃,BeSi₅,BeSi₇与BeSi₉是幻数结构.团簇中原子间的成键相互作用随n的增大而增强.     

Layer dependence of the superconducting transition temperature of HgBa2Can−1CunO2n+2+δ

High-pressure methods have been used to synthesize multiphase compositions in the Hg---12{n−1}n homologous series. The phase assemblages were examined by optical, electron diffraction and X-ray diffraction techniques, and their stoichiometries verified by electron microprobe. Transport and magnetic susceptibility measurements were combined with the results of the phase analysis to establish superconducting transition temperatures for both as-prepared and O₂- or Ar-annealed materials. It was found that the transition temperature peaks at T_c = 134 K for N = 3 and then decreases abruptly for n>4, reaching T_c<90 K for n7.     

Probability of a ductile fracture

The present paper studies ductile fracture by a random fractal and calculates the fracture probability q of a ductile fracture. The fracture probability q is sensitive to the number n (microvoid size) and the probability p of forming microvoids. There are two critical probabilities p_c1 and p_c2. When pp_c2 = 1-1/n², the fracture probability q is 100%, the ductile fracture occurs with probability 1; when p_c2 > p>p_c1, there is a positive probability q (1>q>0), the fracture probability q increases with increasing probability p and/or decreasing number n; when p<p_c1, the fracture probability q is zero (in fact less than 0.00001), the fracture does not occur. The critical probabilities p_c1 and p_c2 increase with increasing n. When 1-1/n²>p>1-1/n, though a ductile fracture does not occur, there is at least a macrovoid which passes through the transverse plane of the specimen.     

Entropy of planar random surfaces on the lattice

We study planar random surfaces on a hypercubic lattice in two and three dimensions by Monte Carlo techniques. Our data are consistent with the formula n₀(A;C) A^b₀A, where n₀(A;C) is the number of planar random surfaces with area A and boundary C. We find b₀ = −1.4 ± 0.2, = 5.31 ± 0.03 (for d = 2) and b₀ = −1.5 ± 0.2, = 7.13 ± 0.05 (for d = 3). The values of b₀ disagree with those obtained from the Polyakov string model.     

Temperature dependence of intensities and widths of N2-broadened lines in the 15 μm CO2 band from tunable laser measurements

Intensities and nitrogen-broadened widths of several low-J lines in the Q-branch of the 15 μm band of CO₂ have been determined over the temperature range 200–300 K. Measurements were made with a tunable infra-red diode laser spectrometer having a spectral resolution 10^-4 cm^-1. Measured intensities are uniformly about 7% lower than available calculations which were based on previous measurements of band intensity. Measured line widths are higher than available calculations and generally followed the relation

b_L⁰(T)=b_L⁰(T₀)(T₀|T)ⁿ

with n = 0.74 (standard deviation 0.08).     

Projective and affine connections on S and integrable systems

It is known that the Korteweg–de Vries (KdV) equation is a geodesic flow of an L² metric on the Bott–Virasoro group. This can also be interpreted as a flow on the space of projective connections on S¹. The space of differential operators Δ⁽ⁿ⁾=∂ⁿ+u₂∂ⁿ⁻²++u_n form the space of extended or generalized projective connections. If a projective connection is factorizable Δ⁽ⁿ⁾=(∂−((n+1)/2−1)p₁)(∂+(n−1)/2p_n) with respect to quasi primary fields p_i’s, then these fields satisfy ∑_i=1ⁿ((n+1)/2−i)p_i=0. In this paper we discuss the factorization of projective connection in terms of affine connections. It is shown that the Burgers equation and derivative non-linear Schrödinger (DNLS) equation or the Kaup–Newell equation is the Euler–Arnold flow on the space of affine connections.     

应用分子子图指数估计与预测烷烃核磁共振碳谱位移和

系统地研究了核磁共振碳谱(¹³C NMR)与化学位移规律及其定量构谱关系(QSSR).本文研究了一组多元素分子子图指数矢量(VMSG),并发现它与烷烃化学位移和(CCSA)有很好线性相关性.采用多元线性回归(MVLR)进行准确估计与预测,结果良好.     

The dependence of I–V and C–V characteristics on temperature in the H-terminated Pb/p-Si(1 0 0) Schottky barrier diodes

The current–voltage (I–V) and capacitance–voltage (C–V) characteristics of H-terminated Pb/p-Si/Al contacts fabricated by us have been measured in the temperature range of 77–300 K. The experimental values of the barrier height (BH) Φ_bo and the ideality factor n for the device range from 0.674 and 1.072 eV (at 300 K) to 0.352 and 2.452 eV (at 77 K), respectively. The ideality factors become larger with lowering temperature while the barrier height decreases. The Φ_bo(n) plot shows a linear dependence in the temperature range of 77–300 K that can be explained by the barrier inhomogeneity at the metal/semiconductor interface. The extrapolation of the linear Φ_bo(n) plot to n = 1 has given a homogeneous barrier height of approximately 0.713 eV for the Pb/p-Si(1 0 0) contact. A Φ_bo versus 1/T plot was drawn to obtain evidence of a Gaussian distribution of the BHs, and values of and σ_s = 80.5 mV for the mean BH and zero-bias standard deviation have been obtained from this plot, respectively. Then, a modified versus 1/T plot gives and A^* as 0.828 eV and 54.89 A/cm² K², respectively. Furthermore, an average value of −0.687 meV/K for the temperature coefficient has been obtained, the value of −0.687 meV/K for hydrogen terminated p-type Si differs from those given for p-type Si without hydrogen termination in the literature.     

The physical properties of aqueous solution of room-temperature ionic liquids based on imidazolium: Database and evaluation

We report the systematic studies of the physical properties of systems involving imidazolium based ionic liquids and water. The measurements of density ρ, refractive index Δ_n, viscosity η, specific conductance κ and surface tension γ were made over the whole concentration range. The equivalent conductivity Λ_m was calculated. The physical properti`es of the solutions changed with the change of association between ionic liquid and water. The physical properties of the solutions also vary with the alkyl length on the cation and polarity of anion.     

应用分子子图指数估计与预测烷烃核磁共振碳谱位移和

系统地研究了核磁共振碳谱(¹³C NMR)与化学位移规律及其定量构谱关系(QSSR).本文研究了一组多元素分子子图指数矢量(VMSG),并发现它与烷烃化学位移和(CCSA)有很好线性相关性.采用多元线性回归(MVLR)进行准确估计与预测,结果良好.