Thermal and chemical nanofractal relaxation

We studied shape relaxation of nano-fractal islands, during annealing, after their growth from antimony cluster deposition on graphite surface. Annealing at 180^°C shows evidence of an increase of the fractal branch width with time followed by branch fragmentation, without changing the fractal dimension. The time evolution of the width of the arm suggests the surface self-diffusion mechanism as the main relaxation process. With Monte Carlo simulations, we confirmed the observed behavior. Comparison is done with our previous results on fragmentation of nano-fractal silver islands when impurity added to the incident cluster promotes rapid fragmentation by surface self-diffusion enhancement [1].     

Effect of various adsorbates in dephasing and population decay of the Cu(1 0 0) image potential states

A theoretical study of the electron dynamics in image potential states on Cu(1 0 0) surfaces with different types of adsorbates is presented. Scattering of the image state electron by an adsorbate induces inter-band and intra-band transitions leading respectively to the population decay and to the dephasing of the image state. We compare results obtained with low coverage (typically 1 adsorbate atom per 1000 surface atoms) Cs, Ar, and a model electronegative adsorbates. As follows from our results, Cs adsorbates lead to both appreciable dephasing and decay, while electronegative adsorbates mostly affect the dephasing rate. The effect of low coverage Ar adsorbates is small, consistent with their neutrality.     

A comparative study on the interaction between tin(II) porphyrin and selected group 8B metals for potential application as reduction catalysts

We study the interaction between tin(II) porphyrin (SnPor) with platinum and non-precious Group 8B metals (iron, cobalt and nickel) by density functional theory and discuss the electronic properties of the resulting products. We also model the interaction of the resulting compounds with water where applicable. Our studies indicate that, SnPor-Ni possesses electronic properties similar to SnPor-Pt, suggesting that it may possess similar photocatalytic properties for reduction reactions, such as converting water to hydrogen gas.     

Zero bias anomaly in the density of states of low-dimensional metals

We consider the effect of Coulomb interactions on the average density of states (DOS) of disordered low-dimensional metals for temperatures T and frequencies ω smaller than the inverse elastic life-time 1/τ. Using the fact that long-range Coulomb interactions in two dimensions (2d) generate ln²-singularities in the DOS ν(ω) but only ln-singularities in the conductivity σ(ω), we can re-sum the most singular contributions to the average DOS via a simple gauge-transformation. If σ(ω) > 0, then a metallic Coulomb gapν(ω) ∝ |ω|/e ⁴ appears in the DOS at T = 0 for frequencies below a certain crossover frequency Ω ₂ which depends on the value of the DC conductivity σ(0). Here, - e is the charge of the electron. Naively adopting the same procedure to calculate the DOS in quasi 1d metals, we find ν(ω) ∝ (|ω|/Ω ₁)^1/2exp(- Ω ₁/|ω|) at T = 0, where Ω ₁ is some interaction-dependent frequency scale. However, we argue that in quasi 1d the above gauge-transformation method is on less firm grounds than in 2d. We also discuss the behavior of the DOS at finite temperatures and give numerical results for the expected tunneling conductance that can be compared with experiments. Received 28 August 2001 / Received in final form 28 January 2002 Published online 9 July 2002     

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

磁场对四端量子波导中电子输运性质的影响

采用模匹配方法，研究了非均匀磁场下开放的四端量子波导中的电子输运性质. 结果表明，从一端入射的电子可以透射到两个与之垂直的输出端和一个与之平行的输出端. 在没有外加磁场的情况下，两个垂直输出端的输运概率是相同的，但垂直端与水平端的输运概率不同；在外加磁场下，由于磁边缘态效应，两个垂直输出端的输运概率也有着相当大的差别. 通过施加不同的磁场，我们能获得丰富的电子输运结构，如台阶，宽谷，尖峰等；通过调节磁场的大小和比例以及结构参数可控制该量子结构在各输出端的输运概率. 关键词： 电子输运 介观体系 磁效应     

Effects of Nb2O5 on thermal stability and optical properties of Er3+-doped tellurite glasses

Er³⁺-doped tellurite glasses with molar compositions of xNb₂O₅-(14.7-x)Na₂O--10ZnO--5K₂O--10GeO₂-- 60TeO₂--0.3Er₂O₃ (x=0, 3, 5, 7 and 9) have been investigated for developing 1.5~μm fibre and planar amplifiers. The effects of Nb₂O₅ on the thermal stability and optical properties of Er³⁺-doped tellurite glasses have been discussed. It is noted that the incorporation of Nb₂O₅ (x=5) increases the thermal stability of tellurite glasses significantly. Er³⁺-doped niobium tellurite glasses exhibit a large stimulated emission cross-section (7.2\times 10^-21- 10.7×10^-21~cm² and the gain bandwidth, FWHM×\sigma_e^{\rm peak} (274\times 10^-28 - 480×10^-28~cm³), which are significantly higher than that of silicate and phosphate glasses. In addition, the intensity of upconversion luminescence of the Er³⁺-doped niobium tellurite glasses decreases rapidly with increasing Nb₂O₅ content. As a result, Er³⁺-doped niobium tellurite glasses might be a potential candidate for developing laser or optical amplifier devices.