Influence of one CO molecule on structural and electronic properties of monatomic Cu chain

By using first-principles calculations, we have systematically investigated the structural and electronic properties of an infinite linear monatomic Cu chain with an adsorbed CO molecule. We find that the bridge geometry is energeticabsally favored not only when the Cu–Cu bond below the molecule is unstretched, but also for a wide range of d_Cu–Cu up to about 4.20 Å, while the substitutional geometry is favored only in the hyperstretched situation d_Cu–Cu>4.80 Å. Charge density differences point out the electron transfer is from the Cu atoms to the adsorbed CO molecule. The binding mechanism of CO to Cu chain can be described by the Blyholder’s model, in terms of σ-donation of electron density from the nonbonding CO-5σ orbital into empty metal orbitals and π-backdonation from the occupied metal d orbitals to empty CO-2π^⁎ orbital. The donation/backdonation process leads to the formation of bonding/antibonding pairs, 5σ_b/5σ_a and 2π_b^⁎/2π_a^⁎, with the 5σ_a lying above E_f and the 2π_b^⁎ below E_f.     

New q‐Hermite polynomials: characterization,operators algebra and associated coherent states

This paper addresses a construction of new q‐Hermite polynomials with a full characterization of their main properties and corresponding raising and lowering operator algebra. The three‐term recursive relation as well as the second‐order differential equation obeyed by these new polynomials are explicitly derived. Relevant operator actions, including the eigenvalue problem of the deformed oscillator and the self‐adjointness of the related position and momentum operators, are investigated and analyzed. The associated coherent states are constructed and discussed with an explicit resolution of the induced moment problem. The phase collapse in a q‐deformed boson system is studied.     

一端附壁高分子链的Monte Carlo研究

采用简立方格点上的Monte Carlo模拟,研究一端被无限大不可穿透平面壁吸附的高分子链的均方末端距<R²>,以及高分子链的质量中心到平面吸附壁的平均距离<Z>,与链长N、参数u(u=e^-ε/kT,ε是链骨架原子间的相互作用能量,k是玻耳兹曼常数,T是热力学温度)的关系。结果表明:<R²>和<Z>都服从标度律,<R²>=αN^γ,<Z>=βN^η,其中,γ、η、α、β都是u的函数;u从1减小到0.5,则γ从1.01增大到1.19,η从0.51增大到0.60.     

基于电源电流和输出电压的模拟电路故障模型研究

基于模拟电路电源电流和输出电压的协同分析,研究了复数域的故障建模方法,提出了一种2D故障模型的数学表达式,该模型为复平面上的一簇圆轨迹。为了扩大故障轨迹之间的距离,在相同测量精度和元件容差条件下提高故障检测率和隔离率,进一步提出了3D复数空间的优化故障模型。两种故障模型都极大简化了测点选择算法和模拟故障状态仿真的复杂度,理论上对模拟电路单故障的覆盖率为100%。基于滤波器电路的实验仿真结果验证了两种故障模型的有效性。     

Equidistribution of Random Walks on Spheres

We study the equidistribution on spheres of the n-step transition probabilities of random walks on graphs. We give sufficient conditions for this property being satisfied and for the weaker property of asymptotical equidistribution. We analyze the asymptotical behaviour of the Green function of the simple random walk on ² and we provide a class of random walks on Cayley graphs of groups, whose transition probabilities are not even asymptotically equidistributed.     

含乙酰胺基链苯并菲盘状液晶分子的电荷传输性质与热力学性质

在密度泛函理论B3LYP／6－31G**理论水平上,计算含乙酰胺基链苯并菲衍生物分子的电荷传输性质和热力学性质.研究结果显示,该分子的空穴传输性能明显好于电子传输性能.在298.15 K时,该分子的标准摩尔生成焓和生成自由能分别为－2338.79 kJ／mol和－1756.27 kJ／mol。     

Asymptotic behavior of energy band associated with a negative energy level

The mathematical foundation of the tight binding approximation is given. If ₀ is a negative energy level of a real potentialq, then there exists an energy band for a one-dimensional chain with period 2T of the same atoms which lies near ₀. We study this band whenT tends to infinity.On leave of absence from the Department of Physics, Leningrad State University, Leningrad, USSR.     

多个侧向链对横向量子线传输性质的调制

利用递推格林函数方法，研究了与多个量子点间无相互作用的量子链相耦合的横向量子线的电子输运特性，发现量子链上格点的个数N_U与侧向无限或有限量子链个数N对横向量子线输运性质的不同调制规律.由计算可知，利用格林函数可以方便的对传输构型及传输链中的格点数进行调解，从而得到各种人为量子器件的输运性质. 关键词： 递推格林函数 无限链 有限链 电子输运     

周期型二元颗粒链中孤波传播的二体碰撞近似分析

本文运用二体碰撞近似理论研究了孤波在周期型二元颗粒链中的传播. 周期型二元颗粒链由N个大球和一个小球交替排列而成, 球的材质都相同. 将小球和与之相邻的大球等效成一个球, 形成一条等效链. 采用二体碰撞近似理论, 推导了孤波在颗粒链中传播的速度、通过颗粒链时间以及小球的振荡频率. 理论分析得到小球振荡频率随着半径的增大而减小, 该结果与计算机模拟结果符合得相当好. 二体碰撞近似理论给出的波通过整条颗粒链时间, 在N ≤ 2时与计算机模拟结果符合得很好. 理论计算的误差随链长的变化不大. 但随着N的增大, 理论得到的结果相对误差变大.