Resonances of a hydrogen atom in strong parallel electric and magnetic fields using B-spline basis sets

The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and Г/2 of a hydrogen atom in parallel electric and magnetic fields. The method can calculate the ground and higher excited resonances accurately and efficiently. The resonance parameters with accuracies of 10^-9 - 10^-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones. Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.     

Electromagnetically induced transparency in double quantum dot under intense laser and magnetic fields: from Λ to Ξ configuration

We theoretically investigated the effects of non-resonant intense laser and magnetic fields on the optical properties of asymmetric GaAs/AlGaAs double quantum dot related to the occurrence of electromagnetically induced transparency, using compact density-matrix formalism and effective mass approximation. The chosen structure has the advantage to present x-lambda(Λ)-configuration or y-ladder(Ξ)-configuration for EIT occurrence, depending on lasers polarization, at low values of the non-resonant laser, and to change the configuration from Λ to Ξ at the increase of the x-polarized non-resonant laser intensity. We discussed in detail the influences of the control laser field intensity, non-resonant laser strength and polarization, and magnetic field intensity on the absorption coefficient, refraction index and group index. It is found that: (i) the control laser or the non-resonant laser at the same control laser intensity influences more the system being in x-Ξ-configuration than in x-Λ-configuration and have intermediate effects on y-Ξ-configuration; (ii) the magnetic field has the greatest influence on the system being in x-Λ-configuration and the lowest for y-Ξ-configuration; (iii) the increment of the non-resonant intense laser or magnetic fields induces a red-shift of the transparency windows and sub (super) luminal frequency intervals for the Λ-configuration but a blue-shift for both Ξ-configurations.     

Effects of shape and dopant on structural,optical absorption,Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibra- tional properties of Ag13, Ag12CUl, CUl3, and Cul2Agl clusters by using the （time-dependent） density functional the- ory. The results show that the most stable structures are cuboctahedron （COh） for Ag13 and icosahedron （Ih） for CUl3, Agl2CUlcore, and Cul2Aglsur. In the visible-near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows： 1） clusters change from Agl2CUlcore to Ag13 to Ag12Culsur with the same motifs, 2） the shapes of pure Agl3 and Agl2CUlcore clusters change from COh to Ih to decahe- dron （Dh）, 3） the shape of Agl2CUlsur clusters changes from Ih to COh to Dh, and 4） the shapes of pure CU13 and Cu12Agl clusters change from Ih to Dh to COb. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag13, Agl2CUl or CU13, and Cu12Agl clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh.     

Comment on ’The scale-transformation of electromagnetic theory and its applications’,’Distribution characteristic of scattering field for an ellipsoidal target irradiated by an electromagnetic wave from an arbitrary direction’ and ’Electric fields inside a

It is shown that the ’scale-transformation’ method proposed by Li Ying-Le et al.is not applicable to the Maxwell theory.     

A density functional theory study of the electronic structures and magnetic properties of Fe（1-x）Cox alloy nanowires encapsulated in （10,0） carbon nanotubes

Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated inside zigzag (10,0) carbon nanotubes (CNTs) are investigated systematically using firstprinciple density functional theory calculations. For the fully relaxed Fe_(1-x)Co_x/CNT structures, all the C atoms relax outwards, and thus the diameters of the CNTs are slightly increased. Formation energy analysis shows that the combining processes of all Fe_(1-x)Co_x/CNT systems are exothermic, and therefore the Fe_(1-x)Co_xalloy nanowires can be encapsulated into semiconducting zigzag (10,0) CNTs and form stable hybrid structures. The charges are transferred from the Fe_(1-x)Co_xnanowires to the more electronegative CNTs, and the Fe-C/Co-C bonds formed have polar covalent bond characteristics. Both the spin polarization and total magnetic moment of the Fe_(1-x)Co_x/CNT system are smaller than those of the corresponding freestanding Fe_(1-x)Co_xnanowire, and the magnetic moment of the Fe_(1-x)Co_x/CNT system decreases monotonously with increasing Co concentration, but the Fe_(1-x)Co_x/CNT systems still have a large magnetic moment, implying that they can be utilized in high-density magnetic recording devices.     

Structure and magnetic properties of La-doped Si<Subscript>n</Subscript> (n = 1–12, 24) clusters: a density functional theory investigation

In the framework of density functional theory (DFT), the structure and magnetic properties of La-doped Si_n clusters have been systematically studied. It is found that La atom always prefers locating on the surface site of the clusters and no cage-like structures are found up to n = 12. The La atom doping remarkably enhances the stabilities of silicon clusters. In contrast to some other clusters with the magnetic moment completely quenched, La doping is shown to invariable magnetism with the total spin magnetic moment of LaSi_n clusters 1 _¼B up to n = 24, as that of a free La atom.     

The ‘size matching rule’ in di-, tri-, and tetra-cationic charged porphyrin/synthetic clay complexes: effect of the inter-charge distance and the number of charged sites

Novel inorganic/organic hybrids formed from cationic porphyrins and synthetic clay were investigated. Di-, tri- and tetra-cationic charged porphyrins with different distances between adjacent cationic sites within the molecules were incorporated into the hybrids with synthetic clay. When tetra-cationic porphyrins were used, in which distances between adjacent cation sites were 1.05 and 1.31 nm, the porphyrin molecules adsorb on the clay surfaces with high density, neutralizing all of the negative charges of the clay surface, i.e. 100% adsorption vs. the cation exchange capacity (CEC), without aggregation, even though it is generally difficult to control or suppress the aggregation of organic molecules on inorganic surfaces. The mean center-to-center distance between porphyrin molecules in the hybrids was estimated to be 2.4 nm. When Δl (the difference between the inter-cationic charge distance in the porphyrin molecule and the inter-anionic charge distance on the clay surface) was larger than ca. 0.2 nm, the porphyrin molecules adsorbed in amounts smaller than 100% vs. CEC. In the cases of di- and tri-cationic charged porphyrins, similar adsorption behavior was observed. The formation of these unique hybrids was rationalized by a size-matching of distances between the charged sites in the porphyrin molecule and on the clay surface (‘size-matching rule’).     

Reexamination of the InSb(111) and GaSb(111) structures: Comment on ‘disorder in the reconstructed (111)2×2 surfaces of InSb and GaSb’ BY A. Belzner,E. Ritter and H. Schulz

A recent article [Surface Sci. 209 (1989) 379] has attempted to improve the agreement between our original X-ray diffraction data [Phys. Rev. Letters 54 (1985) 1275; Surface Sci. 186 (1987) 499] and the proposed distorted vacancy model by the introduction of an additional, partially occupied atom in the unit cell. Here we show that almost as much improvement can be obtained by introducing second-layer displacements into the original structure. This raises questions of uniqueness in crystallographic structure determination and the level of detail attainable without overinterpretation of data.