Quantum-mechanical calculation of the van der Waals interaction between small metallic spheres

We give the first microscopic calculation of the leading terms in the van der Waals interaction energy between two very small metallic particles, treating their electronic excitations in the quantum-mechanical Infinite Barrier Model and the Random Phase Approximation. The results are very close to those obtained for the corresponding classical spheres, provided that we describe them by their effective radii calculated to satisfy the electrostatic zero-force sum-rule. We examine the higher order terms and the exact results at short distances in the plasmon-pole approximation, and discuss the convergence of the multipole expansions.     

The interaction between zonal flow and Rossby waves with scalar nonlinearity

The nonlinear interactions between zonal flow and Rossby waves are studied by numerical simulations with focus on the effects of scalar nonlinearity. The numerical results show that the scalar nonlinearity has an appreciable influence on the Rossby dipole evolution and can reduce the threshold of the disturbance energy increase.     

Klein's paradox and the relativistic point interaction

We discuss a short-range approximation for relativistic delta-function potentials.On leave of absence from the Nuclear Centre, Faculty of Mathematics and Physics, V. Holesovickach 2 Prague 8 Czechoslovakia     

Linear AAD interaction and the relativistic rotator

It is shown that the weak-potential limit allows us to reveal quite naturally the presence of the relativistic rotator in linear AAD interaction. In the language of extended constraint dynamics it is able to give all required rotator generators including the evolution equation of the Hamilton-Jacobi type suitable for rigorous quantization.Dedicated to Academician Václav Votruba on the occasion of his eightieth birthday.     

Masses of light tetraquarks and scalar mesons in the relativistic quark model

Masses of the ground-state light tetraquarks are dynamically calculated in the framework of the relativistic diquark–antidiquark picture. The internal structure of the diquark is taken into account by calculating the form factor of the diquark–gluon interaction in terms of the overlap integral of the diquark wave functions. It is found that scalar mesons with masses below 1 GeV, f ₀(600) (σ), K ₀^*(800) (κ), f ₀(980) and a ₀(980), agree well with the light-tetraquark interpretation.     

分子和金表面相互作用的第一性原理研究

硫氢官能团可以很强地吸附于金表面上,从而可作为连接体用于纳米电子学中的分子器件.从第一性原理出发利用密度泛函理论研究了4,4′二巯基联苯分子和金表面的相互作用,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数.计算结果表明,当含有硫氢官能团的有机分子化学吸附于金表面时,硫原子将与金原子形成以共价键为主的混和键,此时一些分子轨道扩展于金原子和有机分子中,这些轨道为分子结中电子的输运提供了通道,从而可使分子线的电导呈现出欧姆特性.而其他分子轨道具有局域性,此时电子的输运只能通过隧道效应来实现. 关键词： 化学吸附 分子线 分子电子学     

HMX与含硼化合物相互作用的理论计算

在PBX体系中加入合适的键合剂通常能改善HMX与高聚物的界面作用.为了预测其界面作用强度及粘合效果,本文采用B3LYP密度泛函方法和6-31G*基组计算HMX与含硼化合物BR1R2R3的相互作用.优化得到了存在B…O相互作用的HMX…BR1R2R3复合物的几何构型.计算结果表明,HMX…BH3和HMX…BH2(CH3)中的B与O原子间相互作用强,二者分子间相互作用能在MP2/6-31 G**//B3LYP/6-31G*水平上分别为-65.3 kJ/mol和-40.2 kJ/mol.由于空间位阻效应HMX中的O原子与BH(CH3)2、B(CH3)3和B(OH)(CH3)(CH2NH2)中的B原子距离大于3.理论计算结果与实验结果基本一致.     

激光与相对论电子束相互作用中阿秒X射线脉冲的产生

本文对激光与相对论电子束相互作用产生的阿秒X射线脉冲进行了研究.阿秒X射线脉冲是由于激光被相对论运动的电子束经过汤姆孙后向散射产生的.讨论了等离子体参数对产生的阿秒X射线的影响.发现其波长随着入射激光的频率的增加或电子束的速度增加而减小.选择合适的参数还可以获得"水窗"波段的X射线.还讨论了相对论电子束的密度与其前沿的密度梯度的大小对所产生X射线的转化效率的影响. 关键词： 阿秒X射线脉冲 汤姆孙后向散射 超强激光 相对论电子束     

All-electron exact exchange treatment of semiconductors: effect of core-valence interaction on band-gap and d-band position

We present the first all-electron full-potential exact exchange (EXX) Kohn-Sham density functional calculations on a range of semiconductors and insulators (Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr, and Xe). We remove one of the main computational obstacles of such calculations by the use of a highly efficient basis for inversion of the response function. We find that the band gaps are not as close to experiment as those obtained from previous pseudopotential EXX calculations. The locations of d bands, determined using the full-potential EXX method, are in excellent agreement with experiment, irrespective of whether these are core, semicore, or valence states. We conclude that the inclusion of the core-valence interaction is necessary for accurate determination of EXX Kohn-Sham band structures and that EXX alone is not a complete answer to the band-gap problem in semiconductors.     

同轴膜片加载圆波导相对论行波管注-波互作用线性理论研究

 从改善圆盘加载波导作为相对论行波管慢波结构的特性入手，加入同轴内导体，着重研究其小信号理论。利用场匹配法导出了“热”色散方程并计算求解，具体分析了系统的电子注参量及慢波结构几何尺寸对小信号增益及慢波相速的影响,为同轴圆盘加载相对论行波管的设计提供了理论基础。     

The mixing of scalar mesons and the baryon-baryon interaction

By introducing the mixing of scalar mesons in the chiral SU(3) quark model, we dynamically investigate the baryon-baryon interaction. The hyperon-nucleon and nucleon-nucleon interactions are studied by solving the resonating group method (RGM) equation in a coupled-channel calculation. In our present work, the experimental lightest pseudoscalar p \pi, K,h \eta,h^￠ \eta^{{\prime}}_{} mesons correspond exactly to the chiral nonet pseudoscalar fields p \pi, K,h \eta,h^￠ \eta^{{\prime}}_{} in the chiral SU(3) quark model. The h \eta,h^￠ \eta^{{\prime}}_{} mesons are considered as the mixing of singlet and octet mesons, and the mixing angle q_ps \theta_{{ps}}^{} is taken to be -23^° . For scalar nonet mesons, we suppose that there exists a correspondence between the experimental lightest scalar f ₀(600) , k \kappa , a ₀(980) , f ₀(980) mesons and the theoretical scalar nonet s \sigma , k \kappa , s^￠ \sigma^{{\prime}}_{} , e \epsilon fields in the chiral SU(3) quark model. For scalar mesons, we consider two different mixing cases: one is the ideal mixing and another is the q_s \theta_{s}^{} = 19^° mixing. The masses of the s^￠ \sigma^{{\prime}}_{} and e \epsilon mesons are taken to be 980MeV, which are just the masses of the experimental a ₀(980) , f ₀(980) mesons. The mass of the s \sigma meson is an adjustable parameter and is decided by fitting the binding energy of the deuteron, the masses of 560MeV and 644MeV are obtained for the ideal mixing and the q_s \theta_{s}^{} = 19^° mixing, respectively. We find that, in order to reasonably describe the YN interactions, the mass of the k \kappa meson is near 780MeV for the ideal mixing. However, we must enhance the mass of the k \kappa meson for the q_s \theta_{s}^{} = 19^° mixing, the 1050MeV is favorably used in the present work. The experimental s \sigma and k \kappa scalar mesons are very strange, both have larger widths. Hence, no matter what kind of mixing is considered, all the masses of scalar mesons we used in the present work seem to be consistent with the present PDG information.     

New limit on the scalar P,T-odd electron-nucleus interaction

The EDM of an atom with closed shells, caused by the scalar P,T-odd interaction and the hyperfine interaction is calculated. From the experiment of Lamoreaux et al. ¹⁹⁹Hg the most stringent limit on the constant of the scalar P,T-odd interaction is obtained: C_s=−0.8±1.7)×10⁻⁵.     

石墨烯-纳米探针相互作用有限元准静态计算

纳米尺度探针是研究纳米薄膜材料的重要工具.针对纳米探针和石墨烯相互作用有限元模型静态计算中难以收敛的困难,应用动态显式算法通过间歇式探针进给方式进行能量耗散,得出静态计算结果.模型中界面作用力由界面黏结能和原子间作用势导出并植入Abaqus软件中界面作用子程序,实现对石墨烯、探针,基体系统内相互作用的仿真计算.通过对比计算结果和实验数据,对实验结果给出了一致性解释.     

Calculation of the interaction force between a relativistic electron beam and an Ohmic plasma channel

A formula for calculating the interaction force between a relativistic electron beam and a preformed Ohmic plasma channel with an arbitrary offset of the channel axis from the beam axis is obtained in the case of complete charge neutralization. It is shown that this force is repulsive for radial profiles of the conductivity with a peak on the channel axis. Zh. Tekh. Fiz. 67, 69–76 (June 1997)     

Leading relativistic correction to the interaction coefficients between atoms and molecules using Borel integral II

Lower and upper bounds to the leading relativistic correction to the interaction coefficients between H, He, Ne, Kr, and Xe atoms, and H₂ and N₂ molecules have been evaluated by using Borel integral for the dynamic dipole polarizability. Our results for these bounds are in agreement with others.     

Optical interaction between one-dimensional fiber photonic crystal microcavity and gold nanorod

Localized surface plasmon resonance(LSPR) has demonstrated its promising capability for biochemical sensing and surface-enhanced spectroscopy applications. However, harnessing LSPR for remote sensing and spectroscopy applications remains a challenge due to the difficulty in realizing a configuration compatible with the current optical communication system. Here, we propose and theoretically investigate a hybrid plasmonic-photonic device comprised of a single gold nanorod and an optical fiber-based one-dimensional photonic crystal microcavity, which can be integrated with the optical communication system without insertion loss. The line width of the LSPR, as a crucial indicator that determines the performances for various applications, is narrowed by the cavity-plasmon coupling in our device. Our device provides a promising alternative to exploit the LSPR for high-performance remote sensing and spectroscopy applications.     

Controlling the interaction between light and gold nanoparticles: selective suppression of extinction

The interaction of visible light with the particle-plasmon resonance of metallic nanoparticles can be controlled by geometrical arrangement of nanoparticle arrays. These arrays are placed on a substrate that supports guided modes in the wavelength range of the particle plasmon. Coupling of this particle-plasmon resonance to the directly incident light and to the waveguide modes results in almost complete suppression of light extinction within narrow spectral bands due to destructive interference. Variation of the structure parameters allows continuous tuning of these high-transmission bands across the particle-plasmon resonance.     

All-electron relativistic calculation on Au5X (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) clusters

All-electron scalar relativistic calculations on Au₅X (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) clusters have been performed by using density functional theory with the generalized gradient approximation. Our calculation results indicate that all the lowest energy geometries of Au₅X clusters have planar structures; the doped X atoms prefer to occupy the fourfold coordination site. Except Au₅Fe, Au₅Co and Au₅Zn, for other clusters including pure Au₆ cluster, the HOMO are delocalized obviously with a contribution from all atoms in the cluster. On the contrary, the electron localization in Au₅Zn is very strong resulting in the least stability of this cluster. Au₅Cu cluster with six delocalized electrons being defined as magic number for two-dimensional system has the largest VIP and deepest HOMO energy level. With the substitution Au for X atoms, the metallicity of all Au₅X clusters is reinforced.     

Improved limit on the induced scalar interaction in nuclearβ-decay

The cross sections, the angular distributions and the ranges of the target fragmentation products formed by the reaction of 84 MeV/A¹²c with natural silver and tin have been evaluated. Their identification has been made by offline gamma ray decay measurements.