Materials Literature
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Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various interactions between edge-hydrogenated ZGNRs and different SiO2 (0001) surfaces. Bivalent…
The development of coarse-grained (CG) models that correctly represent the important features of compounds is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. Most approaches reported in the literature model one or several molecules…
Chemical bath deposition (CBD) is an inexpensive and reproducible method for depositing ZnO nanowire arrays over large areas. The aqueous Zn(NO(3))(2)-hexamethylenetetramine (HMTA) chemistry is one of the most common CBD chemistries for ZnO nanowire synthesis, but some details of the reaction mechanism are still not w…
$({\mathrm{Na}}_{y},{\mathrm{Bi}}_{z}){\mathrm{Ti}}_{1\ensuremath{-}x}{\mathrm{O}}_{3(1\ensuremath{-}x)}\ensuremath{-}x{\mathrm{BaTiO}}_{3}$ ceramics with an excess in Bi${}^{3+}$ and/or a deficiency in Na${}^{+}$ were prepared and investigated. It is found that an antiferroelectric phase can be induced through a modu…
In this study, polycaprolactone (PCL) and polylactic acid (PLA) coatings were prepared on the surface of high purity magnesium (HPMs), respectively, and electrochemical and dynamic degradation tests were used to investigate the degradation behaviors of these polymer-coated HPMs. The experimental results indicated that…
We report the plasmonic properties of free-standing nanoporous gold (NPG) films with an intricate bicontinuous nanostructure. Two characteristic plasmon bands of NPG have been detected in absorption spectra. One at ∼490 nm, resulting from the resonant absorption of gold films, is independent of nanopore sizes and diel…
We experimentally demonstrate low-power-consumption vortex-core switching in magnetic nanodisks using tailored rotating magnetic fields that are produced with orthogonal and unipolar Gaussian-pulse currents. Optimal width of the orthogonal pulses and their time delay are found to be determined only by the angular eige…
Based on ab initio molecular dynamics simulations, we investigate the low-temperature crystal structure of Li${}_{2}$NH which in spite of its great interest as H-storage material is still a matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads ave…
We discuss the surface spectral function of superconductors realized from a topological insulator, such as the copper-intercalated Bi$_{2}$Se$_{3}$. These functions are calculated by projecting bulk states to the surface for two different models proposed previously for the topological insulator. Dependence of the surf…
During directional solidification of the solvent in a colloidal suspension, the colloidal particles segregate from the growing solid, forming high-particle-density regions with structure on a hierarchy of length scales ranging from that of the particle-scale packing to the large-scale spacing between these regions. Pr…
Graphene has attracted a lot of research interests due to its exotic properties and a wide spectrum of potential applications. Chemical vapor deposition (CVD) from gaseous hydrocarbon sources has shown great promises for large-scale graphene growth. However, high growth temperature, typically 1000°C, is required for s…
X-ray magnetic circular dichroism at the Er M4,5 edge is used to study the switching behavior of the hard ErFe2 layers in an epitaxial [ErFe2(70Å)/YFe2 (150Å)]{\times}25 exchange-spring superlattice. Magnetic hysteresis loops for the Er magnetization, at temperatures T < 200 K, reveal a switching behavior with a singl…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and semi-empirical quantum-mechanical simulations. We investigate the energetics, mechano-elas…
We study the consequences of identifying the 'electron density parameter' N of Miedema et al. as the accurate valence of metallic elements. The incorporation of these as valence in Pauling's scheme for the electronic structure of transition metals, predicts, for the first time, that the electrical conductivity of tran…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that concept. In this paper, Pauling's view is further supported by showing that the ele…
Bulk metallic glass (BMG) materials are hot topics in recent years, not to mention BMG matrix composites, which further improve the magnetic and mechanical properties of BMG materials. BMG and BMG matrix materials are fast developing and promising materials in modern industry due to their extraordinary properties such…
We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical calculation based on a nonequilibrium Green's function method. For a single-junction case…
Topological insulator(TI) is a phase of matter discovered recently. Kane and Mele proposed this phase is distinguished from the ordinary band insulator by a Z2 topological invariant.2 Several authors have try to related this Z2 invariant to Chern numbers. Roy find a way to calculate Z2 by Chern Number of one of the tw…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in between the gapless graphene and wide bandgap graphane. We show that its electronic…
Silver nanoparticles (NPs) have been synthesized inside mesoporous silica films with chiral nematic structure. Circular dichroism measurements of the silver NP-loaded silica films show NP-based optical activity in the vicinity of the surface plasmon resonance. These materials, with an optical response associated with…