Density functional study of TaSin (n = 1-3, 12) clusters adsorbed to graphene surface

A plane-wave density functional theory (DFT) calculations have been performed to investigate structural and electronic properties of TaSi_n (n = 1-3, 12) clusters supported by graphene surface. The resulting adsorption structures are described and discussed in terms of stability, bonding, and electron transfer between the cluster and the graphene. The TaSi_n clusters on graphene surface favor their free-standing ground-state structures. Especially in the cases of the linear TaSi₂ and the planar TaSi₃, the graphene surface may catalyze the transition of the TaSi_n clusters from an isomer of lower dimensionality into the ground-state structure. The adsorption site and configuration of TaSi_n on graphene surface are dominated by the interaction between Ta atom and graphene. Ta atom prefers to adsorb on the hollow site of graphene, and Si atoms tend to locate on the bridge site. Further, the electron transfer is found to proceed from the cluster to the surface for n = 1 and 2, while its direction reverses as n > 2. For the case of TaSi, chemisorption is shown to prevail over physisorption as the dominant mode of surface-adsorbate interaction by charge density analysis.     

Titanium metallization of alumina ceramics by molten salt reaction

In this work, we reported a novel method that is flexible to metallize alumina ceramics with complex surface. Through Ti²⁺ disproportionation occurred in molten NaCl-KCl-K₂TiF₆ bath, the dense Ti layer was deposited on Al₂O₃ ceramics surface with strong adhesion. The effects of reaction temperature, time and initial K₂TiF₆ concentration on deposition rate were investigated. As-prepared coatings compose of bilayer structure of reactive Ti₂O phase, namely, the outer layer with coarse grains and the inner layer with fine grains. The wettability of eutectic Ag72Cu28 and Pb37Sn63 alloys with metallized Al₂O₃ ceramics was measured by using sessile drop method and compared with that of original ceramics. The results show that the metallized Al₂O₃ surface could be reactively wetted well with Ag72Cu28 and Pb37Sn63 alloys. The contact angles lowered to 35° and 8°, respectively, when temperature rose to 900 °C, showing significant enhancement of wettability after Ti metallization by molten salt reaction.     

Enhanced field emission from ZnO nanopencils by using pyramidal Si(1 0 0) substrates

Zinc oxide nanopencil arrays were synthesized on pyramidal Si(1 0 0) substrates via a simple thermal evaporation method. Their field emission properties have been investigated: the turn-on electric field (at the current density of 10 μA/cm²) was about 3.8 V/μm, and the threshold electric field (at the current density of 1 mA/cm²) was 5.8 V/μm. Compared with similar structures grown on flat Si substrates, which were made as references, the pyramidal Si-based ZnO nanopencil arrays appeared to be superior in field emission performance, thus the importance of the non-flat substrates has been accentuated. The pyramidal Si substrates could not only suppress the field screening effect but also improve the field enhancement effect during the field emission process. These findings indicated that using non-flat substrates is an efficient strategy to improve the field emission properties.     

Structural characterization of SiGe nanoclusters formed by rapid thermal annealing

This work presents the structural characterization of nanoclusters formed from a-Si:H/Ge heterostructures processed by rapid thermal annealing (RTA) at 1000 °C for annealing times varying between 30 s and 70 s. The a-Si:H layers were grown on electron cyclotron resonance (ECR) using SiH₄ and Ar precursor gases. The Ge layer was grown in an e-beam evaporation system. The structural characterizations were performed by high-resolution X-ray diffractometer (HRXRD) on grazing incidence X-ray reflection mode (GIXRR) and micro-Raman measurements. The average grain size, Ge concentration (x_Ge) and strain were estimated from Lorentzian GIXRR peak fit. The average grain size varied from 3 nm to 7.5 nm and decreased with annealing time. The x_Ge increase with annealing time and varied from 8% to 19%, approximately. The strain calculated for (1 1 1), (2 2 0) and (3 1 1) peaks at 40 s, 50 s, 60 s and 70 s annealing time suggest the geometrical changes in nanoclusters according to process time.     

Quasi-horizontal GaN nanowire array network grown by sublimation sandwich technique

Quasi-horizontal GaN nanowire array network has been grown on Au-film-coated MgO substrates via a sublimation sandwich technique. These GaN nanowire arrays principally grew along two directions which were perpendicular to each other and nearly parallel to the substrate, forming a regular network. The formation of the nanowire network was a hetero-epitaxial vapor-liquid-solid (VLS) process assisted by Au catalysts and was dependent on the substrates. Transmission electron microscopy revealed that the nanowires were single-crystalline wurtzite GaN. Raman scattering spectrum of the nanowire network presented some new features.     

Effect of surface modification by thermally oxidization and HF etching on UV photoluminescence emission of porous silicon

Photoluminescence of porous silicon (PS) is instable due perhaps to the nanostructure modification in air. The controllable structure modification processes on the as-prepared PS were conducted by thermal oxidization and/or HF etching. The PL spectra taken from thermally oxidized PS showed a stable photoluminescence emission of 355 nm. The photoluminescence emission taken from both of PS and oxidized porous silicon (OPS) samples etched with HF were instable, which can be reversibly recovered by the HF etching procedure. The mechanism of UV photoluminescence is discussed and attributed to the transformation of luminescence centers from oxygen deficient defects to the oxygen excess defects in the thermal oxidized PS sample and surface absorbed silanol groups on PS samples during the chemical etched procedure.     

An Explicit Fractal Interpolation Algorithm for Reconstruction of Seismic Data

Based on our previous investigation and the pioneering work of other researchers, a novel explicit fractal interpolation method based on affine transform is proposed, in which we approximate the vertical scaling factors by the locally explicit expression. Numerical experiments indicate that the explicit fractal interpolation method shows great accuracy of reconstruction of the seismic profile and yields significant improvement over wave-equation based trace interpolation methods （unified approach）.     

Local structure changes of 54-, 55-, 56-atom copper clusters on heating

The local structure changes among three types of Cu clusters containing 54-56 atoms at elevated temperatures have been studied by employing molecular-dynamics simulations. The simulations show sensitivities of structural changes to different structures of the three clusters with icosahedron-based geometries by removing or adding one atom from a complete icosahedron cluster, and how the structural changes can strongly cause internal energy to change accordingly. Because of the different structures of these clusters, the structure change processes of these types are quite different on heating.     

Density functional study of the adsorption of K on the Cu(111) surface

The adsorption of potassium on the Cu(111) surface in a (2×2) pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly symmetric adsorption sites being nearly degenerate. The bond length from potassium to the nearest copper atom is computed to be 2.83 ?. Population analysis and density of states indicate that there is no evidence for covalent bonding so that the binding mechanism appears to be a metallic bond. Received 11 April 2001     

Time‐resolved ultrafast carrier dynamics in as‐grown nanocrystalline silicon films: the effect of film thickness and grain boundaries

In this letter, we have studied transient photoinduced absorption in as‐grown nanocrystalline silicon films with thickness varied from 5 to 30 nm. Effects of quantum confinement (QC) in z ‐direction and grain boundary distortions alter the carrier dynamics of these films considerably. Based on the determination of critical points in the first Brillouin zone of the band structure of materials, we have time‐resolved the relaxation times of surface‐related states and indirect valleys. When decreasing the film thickness down to the QC limit (∼10 nm) new ultrafast relaxation mechanisms start to play a dominant role in carrier dynamics due to the topological disordering of these ultrathin films. These relaxation mechanisms seem to be related with the traping/de‐traping of the excited carriers prior to recombination. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)