Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

统计优化迭代法测量质子交换波导折射率分布

提出了一种用于拟合测量渐变波导的折射率分布的新的理论处理。该方法把统计优化手段导入循环迭代法 ,可适用于费米函数这一类曲线变化范围大、且有多个自变量的函数。实验上用焦磷酸质子交换制备了LiNbO3波导样品 ,用该方法对退火后的折射率分布作了测量拟合 ,折射率拟合值与实验值的均方差为± 8.2× 10 - 4。     

斜角入射沉积法制备渐变折射率薄膜的折射率分析

斜角入射沉积法是一种制备薄膜的新颖方法,它可以用来制备渐变折射率薄膜.本文首先探讨了膜料的沉积入射角为α,薄膜柱状生长倾斜角为β时的薄膜的填充系数;之后利用drude理论,分析研究了斜角入射沉积法制备渐变折射率薄膜的折射率与薄膜的入射角和生长方向的关系. 关键词： 斜角入射沉积 渐变折射率 填充系数     

超稳定TO-8型压力传感器在气体导热系数测定实验中的应用

介绍了TO-8型压力传感器的性能及电源电路.以气体导热系数测定实验为例,用TO-8型压力传感器制成的测压装置代替旋转式麦氏真空计,利用可调针孔式放气阀对真空气压进行连续调节,实现了对测试系统真空度的实时监测.     

Widely tunable long-period fiber grating with nm-thick higher refractive index film overlay

By introducing a four-layer step-index waveguide modeling, the characteristics of long-period fiber grating (LPFG) with an nm-thick film overlay, which has higher refractive index than that of fiber cladding are investigated in detail. The influence of both the overlay thickness and refractive index on the tuning ability of LPFG is analyzed. The numerical results demonstrate that spectral response of LPFG is divided into three distinct regions as the overlay deposition increases and the shift of resonant wavelength is drastic in some special thickness range. In conjunction with higher-order cladding mode coupling and fiber cladding etching, the sensitivity of LPFG to the overlay refractive index is enhanced significantly and over 120 nm resonant wavelength tunable range is achieved.     

Cyclic cohomology and algebra extensions

We construct a spectral sequence to study cyclic cohomology for an extension A = R/I of algebras. When R is a free algebra we describe the cyclic cohomology of A in terms of traces defined on R or powers of I. Explicit cyclic cocycles representing the cyclic cohomology class belonging to the trace are constructed as analogues of Chern character and Chern-Simons forms.Dedicated to Alexander Grothendieck     

Generalized indices of operators inB(H)

A generalized dimension is further developed. Here subtraction and addition of two generalized dimensions are defined, so that the operations: ∞ ± n = ∞, ∞ + ∞ = ∞, which used to play an inflexible role, are refined and moreover, ∞ - ∞, which used to be meaningless, is done in sense. Then generalized index for semi-Fred-holm operators is developed to wholeB(H), i.e. all of bounded linear operators in Hilbert spaceH. Theorem 2.2 is proved with an example, which is in contradiction to a known proposition for semi-Fredholm operators in form, practically a refined result of the known proposition. Then, it is proved thatB(H) is the union of countably many disjoint arewise connected sets over all the generalized dimensions ofB(H). Project supported by the National Natural Science Foundation of China     

桑蚕种样本良卵数偏差控制方法研究

桑蚕种良卵率是蚕种质量检验的重要指标,控制样本间良卵数偏差是保证良卵率准确性的关键.运用概率理论,针对目前生产上绝大多数批次的良卵率p 99%情况,在置信概率为95%下,样本卵粒数在1601~1700、1701~1800、1801~1900、1901~2000区间内时,给出了样本良卵数的容许偏差分别为16、17、17、18粒;当良卵率p在99%~90%其他区间时,也分别给出了不同克卵粒数情况下样本良卵数的容许偏差.同时在置信概率为90%下,给出了不同克卵粒数情况下样本良卵数的容许偏差.结合实际调查结果,对理论方法进行了比较,确认了理论方法的准确性,为蚕业生产提供了一套控制良卵数偏差的可行性方案.     

Corrections of proofs for Hansen and Mélot's two theorems

The Randi? index R(G) of a (chemical) graph G is also called connectivity index. Hansen and Mélot [Variable neighborhood search for extremal graphs 6: analyzing bounds for the connectivity index, J. Chem. Inf. Comput. Sci. 43 (2003) 1-14] in their paper, characterized the chemical trees of given order and number of pendent vertices which have the minimum and maximum Randi? index, respectively. In this note, we point out the mistakes in the proofs of their results Theorems 8 and 10, while we still believe that the two theorems are true, and then we give their corrected proofs.