Quantum-size states of the deformed nanosphere

The effect of shape deformation of a spherical nano-object on quantum states of a particle in it has been analyzed theoretically. For this purpose, a functional method of surface shape perturbation theory has been proposed. The method allows us to determine the effect of a wide range of deviations of a limited three-dimensional volume (nano-object) from the initial shape on the quantum characteristics of a charge localized inside the nano-object. An analysis has demonstrated that the probability density for a particle in quantum-size states is more sensitive to surface shape perturbations than the energy spectrum and the density of quantum states. Even small shape perturbations lead to a smearing of the probability density for the location of a particle inside a nano-object and lift the degeneracy in the magnetic quantum number. A mixing of pure states corresponding to a sphere has been observed. The degree of mixing and the splitting of the energy levels increase with increasing quantum numbers l and m.     

Electronic structure of two-electron quantum dot with parabolic potential

In this study, we investigate the parabolic potential effects on the ground and excited energy states of two-electron quantum dot with impurity inside an infinite spherical confining potential well. The wave function and energy eigenvalues were calculated using a modified variational optimization procedure based mainly on quantum genetic algorithm and Hartree–Fock–Roothaan method. The results show that the parabolic potential and impurity charge have a strong effect on the energy states and ionization energies. It is worth pointing out that as impurity charge increases, the ionization energy rises, but the ionization dot radius decreases. On the other hand, as parabolic potential increases, the ionization energy decreases, but the ionization dot radius increases.     

A Polaron in a Quantum Dot Quantum Well

The polaron effect in a quantum dot quantum well (QDQW)system is investigated by using the perturbation method. Both the bound electron states outside and inside the shell well are taken into account . Numerical calculation on the CdS/HgS QDQW shows that the phonon correction to the electron ground state energy is quite significant and cannot be neglected.     

The low-dimensional effect in single carbon-based nanoemitters of electrons

Single nanoemitters of electrons – hill-shaped carbon nano-objects – were fabricated with various sizes and configurations on thin diamond-like films by means of a local chemical vapor deposition (CVD) technique in a scanning tunneling microscope (STM) lithograph. A definite correlation between the nano-object height and surface electron potential has been established with the STM. It was found that, below a critical object thickness of about 15 nm, the surface electron potential was substantially lowered for smaller nano-objects (twice the decrease in the information signal for the 3-nm-thick features). The data obtained is considered to be strong evidence of low-dimensional effects in the process of low-threshold field electron emission observed earlier for nanostructured carbon materials. PACS 81.07.-b; 79.70.+q; 68.37.Ef     

Two Electron States in a Quantum Ring on a Sphere

Two electron states in a quantum ring on a spherical surface are discussed. The problem is discussed within the frameworks of Russell–Saunders coupling scheme, that is, the spin–orbit coupling is neglected. Treating Coulomb interaction as a perturbation, the energy correction for different states is calculated. The dependence of the Coulomb interaction energy on external polar boundary angle of quantum ring is obtained. In analogue with the helium atom the concept of states exchange time is introduced, and its dependence on geometrical parameters of the ring is shown.     

半导体量子点的形状对受限激子的影响

在有效质量近似范围内,采用有限深势阱模型,考虑介电受限、计入表面极化效应的情况下,研究了球形、立方形半导体量子点的形状对受限激子的影响．结果表明量子点的形状效应不可忽略. 关键词：     

The dynamics of a double carbon nanotube charge qubit embedded in a suspended phonon cavity

We propose a novel quantum device in which a double carbon nanotube is embedded inside a suspended semiconductor slab. We theoretically investigate, in terms of a perturbation treatment based on a unitary transformation, the dynamics of the charge qubit in relation to the device. The phonon-induced decoherence and the quality of the qubit are analyzed in detail after a derivation of the phonon spectral density. It is shown that a charge qubit of high quality can be obtained due to the inhibition of the electron–phonon coupling in the confined structure of the slab, suggesting that the novel quantum device is a good candidate for quantum information processing.     

Nonlinear screening in two-dimensional electron gases

We have performed self-consistent calculations of the nonlinear screening of a point charge Z in a two-dimensional electron gas using a density functional theory method. We find that the screened potential for a Z=1 charge supports a bound state even in the high-density limit where one might expect perturbation theory to apply. To explain this behavior, we prove a theorem to show that the results of linear response theory are in fact correct even though bound states exist.     

Modified Homotopy Perturbation Method for Modeling Quantum Dots in the Quantum Clusters

The homotopy perturbation method (HPM) has been applied for the solving nonlinear differential equations of quantum dots (QDs). However, the HPM just gives the QDs behavior inside thick dielectric barriers as well as islands with deep quantum wells. In this paper, we apply a new approach which is based on modified homotopy perturbation method (MHPM) with self limiting model (SLM) to investigate the QDs behavior inside islands between clusters of sample surface. The MHPM and SLM are very effective, convenient and quite accurate to systems of partial differential equations and deal with nonlinearities distribution of the nonlinear differential equation. By using this method, we can find the exact solution of the QDs problem inside the islands.     

The diffusion of hydrogen monomers on hole-doped graphitic lattices: over-barrier transition and quantum tunneling

The diffusion of hydrogen and deuterium monomers on hole-doped graphene (a planar graphitic lattice), the outside wall and the inside wall of hole-doped (6, 0) single-walled carbon nanotubes (a curved graphitic lattice) was investigated using density functional theory and density functional perturbation theory. The jump frequencies for the over-barrier transition and phonon-assisted quantum tunneling were calculated by transition state theory and small-polaron theory, respectively. The effects of the local curvature of the surface and the hole doping on the thermodynamic and kinetic properties of a hydrogen monomer on these graphitic lattices are discussed. Our results demonstrate that it is sufficient to judge the diffusional mobility of a hydrogen monomer on graphitic lattices from just the over-barrier transition, no matter how much it is curved and hole doped, while the quantum tunneling can be safely neglected because it is significantly suppressed by the covalent bonding of hydrogen with the graphitic lattice.     

Magneto-bound polaron in CdSe spherical quantum dots: strong coupling approach

The effect of a magnetic field on the ground-state energy of a donor impurity confined in a polar CdSe spherical quantum dot embedded in a nonpolar matrix is studied theoretically. The interaction between the all charge carriers (electron and ion) and the confined longitudinal optical phonons (LO-phonons) is taken into account by considering the strong coupling method (Landau–Pekar approach). A variational calculation is performed in the framework of the effective mass approximation using a trial wave function deduced from the second-order perturbation and assuming that the quantum dot has a finite depth potential.     

Rh在单壁碳纳米管上吸附的密度泛函理论研究

本文利用密度泛函理论研究了Rh原子在（6,6）单壁碳纳米管内外的吸附行为. 通过对Rh在单壁碳纳米管上不同吸附位的吸附构型与吸附能的研究发现: Rh吸附在管内、外的洞位最稳定, 且管外吸附比在管内强. 这是由于单壁碳纳米管的卷曲效应使得管外电荷密度比管内大造成的. 态密度分析表明, 吸附在管内外的Rh原子的5s电子均转移到了4d轨道上; Rh原子4d轨道上的电子转移到了（6, 6）碳管上, 使Rh带正电, 碳管带负电. 结合能带分析表明, Rh原子吸附在管内磁性较弱, 而吸附在管外较强. 关键词： 密度泛函理论 单壁碳纳米管 Rh原子 吸附     

Scattering in Terms of Bohmian Conditional Wave Functions for Scenarios with Non-Commuting Energy and Momentum Operators

Without access to the full quantum state, modeling quantum transport in mesoscopic systems requires dealing with a limited number of degrees of freedom. In this work, we analyze the possibility of modeling the perturbation induced by non-simulated degrees of freedom on the simulated ones as a transition between single-particle pure states. First, we show that Bohmian conditional wave functions (BCWFs) allow for a rigorous discussion of the dynamics of electrons inside open quantum systems in terms of single-particle time-dependent pure states, either under Markovian or non-Markovian conditions. Second, we discuss the practical application of the method for modeling light–matter interaction phenomena in a resonant tunneling device, where a single photon interacts with a single electron. Third, we emphasize the importance of interpreting such a scattering mechanism as a transition between initial and final single-particle BCWF with well-defined central energies (rather than with well-defined central momenta).     

Optical analogy to electronic quantum corrals

We describe full multiple-scattering calculations of localized surface photonic states set up by lithographically designed nanostructures made of a finite number of dielectric pads deposited on a planar surface. The method is based on a numerical solution of the dyadic Dyson's equation. When the pads are arranged to form a closed circle, we find field patterns that look like the electronic charge density recently observed above quantum corrals. We propose two experimental techniques that could be used to observe these electromagnetic modes in direct space.     

Influence of the image charge effect on the hydrogen-like impurity-bound polaron in a spherical quantum dot in the presence of an electric field

We have investigated the influence of an external electric field on the binding energies and polaronic shifts of the ground and some first few excited states of a hydrogenic impurity in a spherical quantum dot by taking into account the image charge effect. By using Landau–Pekar variational method the general analytical expression is obtained for the impurity bound-polaron energies. It has been numerically identified the conditions (electric field, nominal radius of quantum dot, etc.) in which the bound-polaron states can be existence in GaAs quantum dot. We have shown that the polaronic shifts in the binding energy of 1s-like state are the same in cases with and without image charge effect while they for 2s-like state are not coincide and have different monotonic behavior versus confinement potential. Electron–phonon interaction lifts the degeneracy of the 2px-, 2py-, and 2pz-like states of a donor impurity and reduces their binding energies.     

High-order perturbed corrections with scaling transformation

The performance of the so-called superconvergent quantum perturbation theory （Wenhua Hal et al2000 Phys. Rev. A 61 052105） is investigated for the case of the ground-state energy of the helium-like ions. The scaling transformation τ → τ/Z applied to the Hamiltonian of a two-electron atomic ion with a nuclear charge Z （in atomic units）. Using the improved Rayleigh-SchrSdinger perturbation theory based on the integral equation to helium-like ions in the ground states and treating the electron correlations as perturbations, we have performed a third-order perturbation calculation and obtained the second-order corrected wavefunctions consisting of a few terms and third-order energy corrections. We find that third-order and higher-order energy corrections are improved with decreasing nuclear charge. This result means that the former is quadratically integrable and the latter is physically meaningful. The improved quantum perturbation theory fits the higher-order perturbation case. This work shows that it is a development on the quantum perturbation problem of helium-like systems.     

Theory of the photoacoustic effect of semiconductor quantum wells

We develop a theory of the photoacoustic effect of semiconductor quantum wells. Assuming a multilayer system of optically uniaxial media with dissipation we describe the generation of heat and the conduction of the heat through the system by a generalized transfer-matrix method. It is shown by applying this theory to a semiconductor quantum well that the photoacoustic signal is very sensitive on the quantum-size effect and the longitudinal and transverse relaxation times. Our theory predicts that photoacoustics should be a profitable method for the investigation of semiconductor micro- and nanostructures.     

Zeta potential of colloidal particle in solvent primitive model electrolyte solution: a density functional theory study

A systematic study of zeta potential for a spherical double layer (SDL) around a colloidal particle in electrolyte solutions, is performed using density functional theory and Monte Carlo simulation. The usual recipe under the solvent primitive model is employed to model the system, where macroion, counterions, and coions are represented by charged hard spheres of uniform charge density and the presence of solvent is taken into account by modelling it as neutral hard spheres. All the components of the system are embedded in a dielectric continuum in order to consider the electrostatic effect of the solvent. The density functional theory employs a suitable weighted density approximation to calculate the hard-sphere contribution, whereas the residual electrostatic interactions are calculated as a small perturbation around the uniform fluid. The zeta potential profiles of a SDL in the presence of a number of electrolytes have been calculated and are found to be considerably influenced in the presence of solvent with an increase in the concentration of the electrolyte. The theory successfully predicts the maxima and sign reversal of the zeta potential profiles at high macroion surface charge density and in the presence of multivalent counterions, as obtained from the Monte Carlo simulation.     

Spectrum and Binding Energy of an Off-Center Hydrogenic Donor in aSpherical Quantum Dot

Off-center impurity effects in a spherical quantum dot are theoretically studied by degenerate perturbation method in strong confinement. The energy levels and binding energies are computed for the typical GaAs material as function of the donor position. The numerical results show the quantum size effect. We note that the energy levels and binding energies are not onlyrelated to the position of donor and the strength of confinement,but also related to the fold of degenerate states. We can see obviously that gaps will appear among the degenerate states and the splitting of energy levels and binding energies will appear as the position of the impurity is shifted away off the center.