A theoretical investigation of Zn?Zn and Be?Be one electron bond

Attachment of one electron to 1,2-diBeX-benzene and 1,2-diZnX-benzene derivatives leads to the formation of stronger Be Be and Zn Zn interaction compared to the neutral one. This is reflected in the dramatic shortening of the Be Be and Zn Zn distance. The formation of these 2-center-1-electron bonds have also been confirmed by topological survey of electron density using quantum theory of atoms in molecules and electron localization function. The formation of these bonds is expected to render stability to these radical anions. These radical anions are stable toward electron detachment and computed bond dissociation energy values are also significant.     

A new interpretation of Hund's first rule

The diagonal elements of the first and second order spinless density matrices have been calculated for the lowest excited¹ P and³ P terms of Be, B⁺ and C⁺⁺ using wavefunctions at different levels of approximations published in the literature. The analysis of these functions has resulted in a new interpretation of Hund's first rule in terms of an anisotropic screening effect.     

Dissipation, decoherence and preparation effects in the spin-boson system

The dynamics of the reduced density matrix of the driven dissipative two-state system is studied for a general diagonal/off-diagonal initial state. We derive exact formal series expressions for the populations and coherences and show that they can be cast into the form of coupled nonconvolutive exact master equations and integral relations. We show that neither the asymptotic distributions, nor the transition temperature between coherent and incoherent motion, nor the dephasing rate and relaxation rate towards the equilibrium state depend on the particular initial state chosen. However, in the underdamped regime, effects of the particular initial preparation, e.g. in an off-diagonal state of the density matrix, strongly affect the transient dynamics. We find that an appropriately tuned external ac-field can slow down decoherence and thus allow preparation effects to persist for longer times than in the absence of driving. Received 23 October 1998 and Received in final form 26 February 1999     

Total electron yield XANES of zinc-blende MnTe

The electronic structure and chemical bond of zinc-blende (zb) MnTe have been studied by using total-electron-yield (TEY) X-ray absorption near-edge structure (XANES) spectroscopy. Close resemblances of the shape of Mn K-edge XANES in zb-MnTe and in Zn_1−xMn_xTe [A. Titov, X. Biquard, D. Halley, S. Kuroda, E. Bellet-Amalric, H. Mariette, J. Cibert, A.E. Merad, G. Merad, M.B. Kanoun, E. Kulatov, Yu.A. Uspenskii, Phys. Rev. B 72 (2005) 115209] indicated predominant influence of the 1st coordination shell. In particular, identical single-peak pre-edge structure for both cases was mainly ascribed to the Mn 1s-3d/4p weakly allowed dipole transitions. The quantitative analysis of XANES in zb-MnTe concerned the observed chemical shift of Mn K-edge threshold energy and a magnitude of the relevant cation-anion charge transfer (or effective cation charge), q(Mn-Te) [calculated after M. Kitamura, H. Chen, J. Phys. Chem. Solids 52 (1991) 731]. It also provided a comparison with our earlier X-ray absorption studies of Zn_1−xMn_xB alloys (B = S, Se). The estimated charge transfer within the chemical bond of zb-MnTe enabled us to complete the q(Mn-B) versus chalcogen ligand (B = S, Se, Te) dependence and to interpret it in terms of p-d hybridization and a contribution of Mn 3d electrons to the overall charge transfer.     

Preparation and medical application of magnetic beads conjugated with bioactive molecules

Ferrite nanobeads were synthesized from an aqueous solution utilizing Fe²⁺ to Fe³⁺ oxidation for use as magnetic carriers in bioscreening, bio-molecular recognition and anti-cancer diagnosis and therapy. The beads had a crystal structure that was intermediate between Fe₃O₄ and γ-Fe₂O₃. Functional biomolecules were strongly conjugated onto the surfaces of the ferrite beads via COOH and SH groups. The addition of ferrite seed crystals (3-8 nm in size) together with a disaccharide enabled the synthesis of monodisperse, spherical ferrite beads with average diameters (d¯) between 50 and 150 nm and relative deviation Δd/d¯=9-16%. Hollow ferrite nano-spheres (d¯=150-450 nm, Δd/d¯≈10%) were prepared using silica spheres as templates, which were dissolved in NaOH solution. Ferrite beads 40 nm in size were encapsulated in polymer spheres of styrene and polymerized glycidyl methacrylate (poly-GMA), 184±9 nm in diameter. They were used for high throughput bioscreening system for affinity purification of target proteins which make specific bindings to anti-cancer drugs, porphyrins, environment hormones, etc.     

Towards laser-manipulated deposition for atom-scale technologies

We have developed an apparatus for nanostructure fabrication based on direct deposition of laser-manipulated cesium vapors onto pyrolitic graphite. Key features of our apparatus are production and manipulation of a longitudinally cooled atom beam, which allows for straightforward operation in the moderate to low flux density conditions. Both unstructured and structured low surface coverage depositions have been carried out and samples carefully analyzed at the atom scale by in situ tunneling microscopy. Results represent a step forward to the realization of a novel technology for space-controlled deposition of few, eventually single, atoms.     

Ground- and excited-state properties of inorganic solids from full-potential density-functional calculations

The development in theoretical condensed-matter science based on density-functional theory (DFT) has reached a level where it is possible, from “parameter-free” quantum mechanical calculations to obtain total energies, forces, vibrational frequencies, magnetic moments, mechanical and optical properties and so forth. The calculation of such properties are important in the analyses of experimental data and they can be predicted with a precision that is sufficient for comparison with experiments. It is almost impossible to do justice to all developments achieved by DFT because of its rapid growth. Hence, it has here been focused on a few advances, primarily from our laboratory. Unusual bonding behaviors in complex materials are conveniently explored using the combination of charge density, charge transfer, and electron-localization function along with crystal-orbital Hamilton-population analyses. It is indicated that the elastic properties of materials can reliably be predicted from DFT calculations if one takes into account the structural relaxations along with gradient corrections in the calculations. Experimental techniques have their limitations in studies of the structural stability and pressure-induced structural transitions in hydride materials whereas the present theoretical approach can be applied to reliably predict properties under extreme pressures. From the spin-polarized, relativistic full-potential calculations one can study novel materials such as ruthenates, quasi-one-dimensional oxides, and spin-, charge-, and orbital-ordering in magnetic perovskite-like oxides. The importance of orbital-polarization correction to the DFT to predict the magnetic anisotropy in transition-metal compounds and magnetic moments in lanthanides and actinides are emphasized. Apart from the full-potential treatment, proper magnetic ordering as well as structural distortions have to be taken into account to predict correctly the insulating behavior of transition-metal oxides. The computational variants LDA and GGA fail to predict insulating behavior of Mott insulators whereas electronic structures can be described correctly when correlation effects are taken into account through LDA+U or similar approaches to explain their electronic structures correctly. Excited-state properties such as linear optical properties, magneto-optical properties, XANES, XPS, UPS, BIS, and Raman spectra can be obtained from accurate DFT calculations.     

Neutron beam optimization based on a ^7Li（p,n）^7Be reaction for treatment of deep-seated brain tumors by BNCT

Neutron beam optimization for accelerator-based Boron Neutron Capture Therapy（BNCT） is investigated using a ^7Li（p,n）^7Be reaction. Design and optimization have been carried out for the target, cooling system,moderator, filter, reflector, and collimator to achieve a high flux of epithermal neutron and satisfy the IAEA criteria.Also, the performance of the designed beam in tissue is assessed by using a simulated Snyder head phantom. The results show that the optimization of the collimator and reflector is critical to finding the best neutron beam based on the ^7Li（p,n）^7Be reaction. Our designed beam has 2.49×109n/cm^2 s epithermal neutron flux and is suitable for BNCT of deep-seated brain tumors.     

Towards a monolithic optical cavity for atom detection and manipulation

We study a Fabry-Perot cavity formed from a ridge waveguide on a AlGaAs substrate. We experimentally determined the propagation losses in the waveguide at 780 nm, the wavelength of Rb atoms. We have also made a numerical and analytical estimate of the losses induced by the presence of the gap which would allow the interaction of cold atoms with the cavity field. We found that the intrinsic finesse of the gapped cavity can be on the order of F∼30, which, when one takes into account the losses due to mirror transmission, corresponds to a cooperativity parameter for our system C∼1.     

Formation of hexagonal shaped wurtzite zinc sulphide nano rods

Zinc sulfide nanorods with good photoluminescence have been successfully fabricated using a simple sol-gel process via ultrasonication, with mercaptoethanol as capping agent. The formation of ZnS nucleation, followed by subsequent growth, is significant in obtaining highly oriented ZnS nanorods. Temperature, time, and capping agent also proved to be significant factors in the growth of ZnS nanorods and greatly affect their photo luminescent properties. X-ray diffraction (XRD) analysis, low and high-resolution transmission electron microscopy (TEM & HRTEM), selected-area electron diffraction (SAED) pattern, and scanning electron microscopy (SEM) indicated that the ZnS nanorods were single crystal in nature and that they had grown up preferentially along the [0001] direction. This simple method of nucleation, followed by their successive growth, resulted in the development of an effective and low-cost fabrication process for high-quality ZnS nanorods with good photo luminescent properties that can be applied to luminescent sensors and optoelectronic devices.