石墨烯纳米带电极区N掺杂电子输运性质研究

运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义.     

O2分子激发态a1Δg和b1Σ+g态的分析势能函数

以aug-cc-pVQZ,cc-pV5Z,6-311++g（d,p）和6-311++g（3df,3pd）等为基函数,采用多组态相互作用（MRCI）方法对O₂分子最低的两个激发态¹Δ_g和¹Σ⁺_g的平衡结构、谐振频率和势能曲线进行了计算.并选用Murrell-Sorbie势能函数对曲线进行拟合,利用拟合的参数值计算出了力常数和光谱数据.结果表明计算值与实验值符合较好. 关键词： MRCI 势能函数 力常数 光谱数据     

LIMITED MEMORY BFGS METHOD FOR NONLINEAR MONOTONE EQUATIONS

In this paper, we propose an algorithm for solving nonlinear monotone equations by combining the limited memory BFGS method （L-BFGS） with a projection method. We show that the method is globally convergent if the equation involves a Lipschitz continuous monotone function. We also present some preliminary numerical results.     

均匀聚焦磁场中束晕-混沌的孤子控制

采用粒子.束核模型,对均匀聚焦磁场中满足K-V分布的离子束进行模拟研究.观察到束晕.混沌现象,基于束晕.混沌的非线性控制策略,提出控制束晕.混沌的孤子函数控制器,并给出具体的实施方案.模拟研究表明,运用这种方法可以消除束晕及其再生现象,达到对束晕.混沌的有效控制.     

一维线性非共轭石墨烯基(CH2)n分子链的电子输运

一维非共轭烷烃链虽不具富电子或少电子特征,但常存在于单分子器件或多肽、蛋白质等生物分子中,对电子传输产生重要影响.为理解这类物质的电子输运特征,本研究设计了一维线性非共轭(CH2)n分子结模型,并利用密度泛函理论结合非平衡态格林函数的方法,对(CH2)n(n=1—12)线性分子链与两个石墨烯电极耦合而成的分子结进行了第...     

从计算机图形处理回溯到数学建模

图形、图像制作是计算机应用的一个重要领域,其中可视化软件的广泛使用,体现了方便,快捷的优点,但对于专业模型设计人员来说。因为没有数学建模平台,使其功能受限。灵活性较差,非可视化软件的应运而生,使图形、图像制作具有了很好的数学建模平台．笔者利用多元样条函数算法,建立一个棱角磨光的四棱锥,验证非可视化软件在数学建模方面的优点．     

利用半周期激光场调控H_2~+谐波辐射过程

采用数值求解核与电子耦合的薛定谔方程,对H_2~+分子谐波辐射调控进行了研究.计算结果表明,激光场正向时,谐波能量主要来源于负向H核贡献;激光场负向时,谐波能量主要来源于正向H核.随后,通过适当引入半周期激光场,可以有效调节正负H核辐射谐波的强度.最后,适当叠加谐波谱上的谐波,可获得一个46 as的脉冲.该研究对调控分子谐波的辐射过程及阿秒脉冲的输出是有帮助的.     

Enhancement of feasibility of macroscopic quantum superposition state with the quantum Rabi-Stark model

We propose an efficient scheme to generate a macroscopical quantum superposition state with a cavity optomechanical system, which is composed of a quantum Rabi-Stark model coupling to a mechanical oscillator. In a low-energy subspace of the Rabi-Stark model, the dressed states and then the effective Hamiltonian of the system are given. Due to the coupling of the mechanical oscillator and the atom-cavity system, if the initial state of the atom-cavity system is one of the dressed states, the mechanical oscillator will evolve into a corresponding coherent state. Thus, if the initial state of the atom-cavity system is a superposition of two dressed states, a coherent state superposition of the mechanical oscillator can be generated. The quantum coherence and their distinguishable properties of the two coherent states are exhibited by Wigner distribution. We show that the Stark term can enhance significantly the feasibility and quantum coherence of the generated macroscopic quantum superposition state of the oscillator.     

含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.     

Spin Transport in a Rashba Ring-Quantum Dot System Pumped by Microwave Fields

We report a theoretical study on producing electrically spin-polarized current in the Rashba ring with parallel double dots embedded, which are subject to two time-dependent microwave fields. By means of the Keldysh Green's function method, we present an analytic result of the pumped current at adiabatic limit and demonstrate that the interplay between the quantum pumping effectand spin-dependent quantum interference can lead to an arbitrarily controllable spin-polarized current in the device. The magnitude and direction of the charge and spin current can be effectively modulated by system parameters such as the pumping phase difference, Rashba precession phase, and the dynamic phase difference of electron traveling in two arms of ring; moreover, thespin-polarization degree of the charge current can also be tuned in the range [-∞, +∞]. Our findings may shed light on the all-electric way to produce the controllable spin-polarized charge current in the field of spintronics.