Influence of DC electric field on the Lennard-Jones potential and phonon vibrations of carbon nanotube on catalyst

Influence of DC electric field on carbon nanotube (CNT) growth in chemical vapor deposition is studied. Investigation of electric field effect in van der Waals interaction shows that increase in DC electric field raises the magnitude of attractive term of the Lennard-Jones potential. By using a theoretical model based on phonon vibrations of CNT on catalyst, it is shown that there is an optimum field for growth. Also it is observed that CNT under optimum electric field is longer than CNT in the absence of field. Finally, the relation between optimum DC electric field and type of catalyst is investigated and for some intervals of electric field, the best catalyst is introduced, which is very useful for experimental researches.     

Temperature dependence of the properties of strong-coupling bipolaron in a quantum dot

Temperature dependence of the properties of strong-coupling bipolaron in a quantum dot (QD) is studied based on the Lee-Low-Pines-Huybrechts variational method and quantum statistical theory. Results of the numerical calculation show that the vibration frequency as well as the absolute value of the induced potential and the effective potential all increase with increasing coupling strength and temperature, respectively, and they also increase with decreasing relative distance of electrons. The bipolarons are closer and more stable when the temperature is higher and coupling strength is larger. The influence of radius of QD and dielectric constant ratio on the effective potential is little.     

Effect of interdiffusion on band structure and intersubband absorption coefficient of GaAs/GaAlAs double quantum well

The influence of Ga and Al atoms interdiffusion on the band structure and absorption coefficient of coupled double quantum wells are investigated on the basis of a potential composed of four modified Wood–Saxon potentials. Wave functions of the real potential are expressed as a superposition of the stationary state wave functions of the “basal” potential. It is shown that interdiffusion leads to the smearing of the rectangular profile of the potential and to the disappearance of the barrier between the wells, as a result of which, the degradation of doublet character of the electron energetic spectrum is observed. It is also shown that interdiffusion leads to the significant change in oscillator strength and in the enhancement of the thermal stability of the absorption spectrum of the considered heterostructure.     

Optical absorption and refractive index of a donor impurity in a three-dimensional quantum pseudodot

The optical absorption and refractive index of a donor impurity confined by a three-dimensional quantum pseudodot are studied using the matrix diagonalization method within the effective-mass approximation. The great advantage of our methodology is that it enables us to tune confinement strength and regime by varying two parameters in the model potential. Based on the computed energies and wave functions, the linear, third-order nonlinear and total optical absorption coefficients as well as the refractive index changes have been examined. The results are presented as a function of the incident photon energy for the different values of the chemical potential of the electron gas and the zero point of the pseudoharmonic potential. We find that the larger optical nonlinearity will be obtained by varying the zero point of the pseudoharmonic potential compared to the chemical potential of electron gas.     

分子动力学模拟纯镁熔体凝固过程中结构演化

采用分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Mg模型系统的凝固过程,分别考察了在5×10^14 K/s、5×10^13 K/s、1×10^13 K/s 、1×10^12 K/s的冷却速率下液态Mg熔体的凝固行为。模拟结果很好地重现了实验值。模拟中原子间作用势采用FS势,结构分析采用径向分布函数、均方位移、系统总能量分析、H-A键对分析技术等方法。结果表明,当冷却速率为5×10^14 K/s时,系统形成以1541键对为主的非晶态结构;当冷却速率分别为5×10^13 K/s、1×10^13 K/s、1×10^12 K/s时,系统形成以1421、1422键对为主的hcp晶态结构;另外,在快速冷却形成非晶的过程中,大部分bcc结构被保留下来,而在慢冷形成晶态的过程中,大部分bcc结构最终演化形成了hcp结构。     

基于改进粒子群优化算法的氩原子团簇结构优化

采用改进粒子群优化算法(IPSO)结合Lennard-Jones势对氩原子团簇结构进行优化,得到了氩原子团簇的稳态结构能量。以氩原子团簇Arn（n = 2-14）为例,验证了该方法的有效性。结果表明,应用本文提出的方法可得到对称性良好的团簇结构。与基本粒子群优化算法(BPSO)及遗传算法(GA)相比,改进粒子群优化算法具有更好的收敛特性,能较快地得到氩原子团簇结构的最优解。     

不同能量下He原子与HCl分子碰撞激发分波截面的同位素效应研究

基于Huxley势函数的拟合势,通过精确度较高的密耦近似方法计算了入射能量为50meV和150meV时,氦原子的四种同位素3He,4He,9He,10He与HCl分子碰撞体系的激发分波截面.通过分析不同能量下,各碰撞体系分波截面的差异,探讨了不同入射能量时He的同位素对He-HCl碰撞体系的分波截面的影响,总结出其分波截面随量子数和体系约化质量的变化规律.     

利用Gupta势研究ConCu13-n (n=1～12)混合团簇的基态结构和熔化行为

利用Gupta多体相互作用势结合遗传算法和分子动力学方法模拟研究了ConCu13-n (n=0～13)单质及混合团簇的基态结构和熔化行为,结果表明：ConCu13-n (n=1~12)混合团簇的基态结构均是在单质Co13、Cu13基态二十面体基础之上的畸变,Co原子先占据中心后占据表面,表面上的Co原子总连接在一起,抱团分布;分析二级差分能和混合能发现Co1Cu12、Co7Cu6具有相对高的稳定性,可视为幻数结构团簇;ConCu13-n (n=1~12)混合团簇的熔点均位于Co13、Cu13单质团簇的熔点之间,且随着Co原子数目的增多总体呈上升趋势,但在n=3时出现反常（熔点降低）,这可归因于Co3Cu10的基态与第一激发态之间的能量差远小于Co2Cu11的相应值。