理论计算中电势能零点的选取对电荷注入的影响

基于紧束缚的Su-Schrieffer-Heeger(SSH)模型,利用非绝热的动力学方法,研究了金属/聚合物结构中电势能零点的选取对电荷注入的影响.理论计算发现,电场越强,电势能零点的选取对电荷注入的影响就越大. 关键词： 电势能 电荷注入 非绝热动力学     

Modelling of multi-bodies in close proximity under water waves——Fluid resonance in narrow gaps

Viscous fluid model and potential flow model with and without artificial damping force(f=-μV,μ the damping coefficient and V the local averaging flow velocity) are employed in this work to investigate the phenomenon of fluid resonance in narrow gaps between multi-bodies in close proximity under water waves.The numerical results are compared with experimental data available in the literature.The comparison demonstrates that both the viscous fluid model and the potential flow model are able to predict the res...     

TiO基态 (X 3 Δr) 的势能函数与光谱常数

应用群论及原子分子反应静力学方法推导了TiO分子基态(X³Δ_r)的离解极限.采用不同的计算方法,包括密度泛函B3LYP,B3P86,BP86,B3PW91和MP2,MP4方法,结合不同基组计算了TiO分子基态的平衡核间距、能量和振动频率.研究表明,使用B3LYP方法,对O原子使用6-311+G基组,Ti原子使用6-311+ +G^**基组时计算得到的平衡几何结构、分子离解能和谐振频率与实验值符合得最好.使用优选出的方法和基组对T 关键词： TiO 势能函数 光谱常数 密度泛函理论     

线度和势垒宽度对球状纳米系统电子散射截面的影响

在有效质量近似和球形方形势模型下,计算了开放型球状纳米系统电子散射截面及电子按能量的概率分布,探讨了线度、势垒宽度对电子散射截面和共振能量以及共振宽度的影响.结果表明:电子的散射截面随能量的分布曲线有一极大值和极小值,而且电子能量的概率分布曲线的极大值位置总是介于散射截面分布曲线的极大值与极小值的能量位置之间;散射截面随内核半径r₀的增大而增大,而且散射截面分布曲线随r₀的增大由较平滑变得较尖锐;散射截面随势垒宽度Δ的增大而增大,但在Δ＝1.4a_CdS–1.7a_CdS的范围内,变化出现异常,在Δ=1.6a_CdS时散射截面出现极小;电子共振能量E_l 随Δ的变化与电子所处状态有关,而电子共振宽度Γ_l随Δ的增大而减小;不论Δ取何值, E_l和Γ_l都满足能量和时间的测不准关系. 关键词： 球状纳米系统 势垒宽度 电子散射截面 电子概率分布     

用点正则变换方法求解双原子分子的双曲型Poschl-Teller势的束缚态

采用在点正则变换下形状不变势的映射方法,给出了将Poschl-Teller Ⅰ势映射至Poschl-Teller Ⅱ势的点正则变换,并从Poschl-TellerI势的束缚态能级和波函数求得了Poschl-Teller Ⅱ势的束缚态能级和波函数.     

Phonon density of states of ann-component alloy

We have generalized the coherent potential approximation (CPA) of Tripathi and Behera to the case of ann-component alloy. It is seen that then-component CPA density of states reproduces the binary, ternary quartenary alloys etc when the appropriate limits are adopted.     

FS and FS(OH) defect centers at the MgO(1 0 0) surface: cluster and periodic calculations

We present a model of a new paramagnetic defect center which results from the interaction of atomic hydrogen with the MgO(1 0 0) surface. DFT calculations have been performed using periodic supercells and embedded cluster models where long-range polarization effects are included explicitly. The H atom promotes the creation of an oxygen vacancy (F center) by formation of the F_S⁺(OH⁻) defect where an hydroxyl group is adsorbed near an electron trapped in an oxygen vacancy. This new center has some characteristics similar to those of the classical F_S⁺ centers but a smaller formation energy; furthermore, being globally neutral, it can be treated also with supercell methods.     

Nitroxyl free radical binding to Si(1 0 0): a combined scanning tunneling microscopy and computational modeling study

The ultra-high vacuum scanning tunneling microscope (UHV-STM) was used to investigate the addition of the 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) radical to the Si(1 0 0) surface. Room temperature studies performed on clean Si(1 0 0)-2 × 1 confirm the proposed binding of the unpaired valence electron associated with the singly occupied molecular orbital (SOMO) of the molecule with a Si dangling bond. A strong bias dependence in the topography of isolated molecules was observed in the range of −2.0 to +2.5 V. Semiempirical and density functional calculations of TEMPO bound to a three-dimer silicon cluster model yield occupied state density isosurfaces below the highest occupied (HOMO) and unoccupied state densities isosurfaces above the lowest unoccupied molecular orbital (LUMO) which trend in qualitative agreement with the bias dependent STM topography. Furthermore, the placement of TEMPO molecules on dangling bonds was controlled with atomic precision on the monohydride Si(1 0 0) surface via electron stimulated desorption of H, demonstrating the compatibility of nitroxyl free radical binding chemistries with nanopatterning techniques such as feedback controlled lithography.     

Equilibrium States in the Quadruple–Kerr Solution

The extended quadruple–Kerr metric is used to consider equilibrium states of four collinear Kerr particles. We explain our previous failure to solve numerically the full set of the balance equations, and we derive a self–consistent system of the axis conditions leading to the equilibrium of all four constituents which can be black holes or hyperextreme objects. The equilibrium configurations obtained in this paper exhibit similar features with those occurring in the systems of two Kerr particles, for instance, the balance of four Kerr black holes with positive masses does not seem possible. Equilibrium states of two identical compound Kerr objects are also discussed.     

Eigenvalue Spectrum of a Dirac Particle in Static and Spherical Complex Potential

It has been observed that a quantum theory need not be Hermitian to have a real spectrum. We study the non-Hermitian relativistic quantum theories for many complex potentials, and obtain the real relativistic energy eigenvalues and corresponding eigenfunctions of a Dirac-charged particle in complex statically and spherically symmetric potentials. Complex Dirac–Eckart, complex Dirac–Rosen–Morse II, complex Dirac–Scarf and complex Dirac–Poschl–Teller potential are investigated.