Materials Literature
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In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple approximations. We study properties of two solid-state systems, Al and Si, using two nonloc…
The synthesis and structural characterization of the neutral mixed-valence methoxo-polyoxovanadium cluster [V(6)O(8)(OCH(3))(11)] (1) and its single oxidation product in the hexachloroantimonate salt [V(6)O(8)(OCH(3))(11)][SbCl(6)] (2) are presented here. The cluster comprises a hexauclear polyoxovanadate core of the…
Graphene films on SiC exhibit coherent transport properties that suggest the potential for novel carbon-based nanoelectronics applications. Recent studies suggest that the role of the interface between single layer graphene and silicon-terminated SiC can strongly influence the electronic properties of the graphene ove…
The manipulation of geometrically constrained magnetic domain walls (DWs) in nanoscale magnetic strips has attracted much interest recently, with proposals for prospective memory and logic devices. Here we propose to use the high controllability of the motion of geometrically constrained DWs for the manipulation of in…
The manipulation of geometrically constrained magnetic domain walls (DWs) in nanoscale magnetic strips has attracted much interest recently, with proposals for prospective memory and logic devices. Here we propose to use the high controllability of the motion of geometrically constrained DWs for the manipulation of in…
Detailed spin-wave spectra of magnetoelectric ${\text{LiNiPO}}_{4}$ have been measured by neutron scattering at low temperatures in the commensurate (C) antiferromagnetic (AF) phase below ${T}_{N}=20.8\text{ }\text{K}$. An anomalous shallow minimum is observed at the modulation vector of the incommensurate (IC) AF pha…
Neutron diffraction is used to probe the $(H,T)$ phase diagram of magnetoelectric (ME) ${\text{LiNiPO}}_{4}$ for magnetic fields along the $c$ axis. At zero field the Ni spins order in two antiferromagnetic phases. One has commensurate (C) structures and general ordering vectors ${\mathbf{k}}_{\text{C}}=(0,0,0)$; the…
The activation-relaxation technique nouveau is an eigenvector following method for systematic search of saddle points and transition pathways on a given potential energy surface. We propose a variation in this method aiming at improving the efficiency of the local convergence close to the saddle point. The efficiency…
Surface-enhanced Raman scattering (SERS) was used for the detection of carbendazim using gold nanorods derivatized with a beta-cyclodextrin derivative to bind this fungicide. Gold nanorods were synthesized with an aspect ratio of 3.3 to match the 785 nm excitation wavelength used in the SERS studies. A thiolated cyclo…
An in situ, atomic force microscopy- (AFM-)-based experimental approach is developed to directly measure the kinetics of silica nucleation on model biosubstrates under chemical conditions that mimic natural biosilica deposition environments. Relative contributions of thermodynamic and kinetic drivers to surface nuclea…
The major objective of this article is to present recent advances in the methodology to fine tune the adhesive performance of a PSA. In addition to the so-called Dahlquist criterion requiring a low modulus, we propose two additional rheological predictors of the adhesive properties. The first one is derived from the d…
Complex chemical hydrides can be used to store and deliver hydrogen gas to fuel cells, and thus are one of several candidate materials to be used in storage systems for the hydrogen economy. These hydrides have high native hydrogen content, and hydrogen can be released via several chemical pathways. This review summar…
With an eye toward using surface morphology to enhance heterogeneous catalysis, Pt nanoparticles are grown by atomic layer deposition (ALD) on the surfaces of SrTiO(3) nanocubes. The size, dispersion, and chemical state of the Pt nanoparticles are controlled by the number of ALD growth cycles. The SrTiO(3) nanocubes a…
In a recent preprint Kong et al, arXiv:0902.0642v1 (2009) claimed to calculate the lattice thermal conductivity of single and bi-layer graphene 'from first principles'. The main findings were that the Umklapp-limited thermal conductivity is only slightly higher than that of high-quality bulk graphite along the basal p…
By applying a hybrid Molecular dynamics and mesoscopic simulation technique, we study the classic convection-diffusion problem of Taylor dispersion for colloidal discs in confined flow. We carefully consider the time and length-scales of the underlying colloidal system. These are, by computational necessity, altered i…
This work focuses on the synthesis and photocatalytic performance of mesoporous TiO 2 films containing embedded gold nanostructures. The TiO 2 films were prepared by the EISA (evaporation-induced self-assembly) process and loaded with Au either by impregnation followed by reduction with NaBH 4 or by pulsed cathodic el…
Here we present a combined study of the slightly underdoped novel pnictide superconductor ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{Fe}}_{2}{\mathrm{As}}_{2}$ by means of x-ray powder diffraction, neutron scattering, muon-spin rotation ($\ensuremath{\mu}\mathrm{SR}$), and magnetic force microscopy (MFM…
We report that sizable single crystals of BaFe2As2 have been grown with the self-flux method. Measurements and anisotropy of intrinsic transport and magnetic properties from high-quality single crystal are first presented. The resistivity anisotropy (rho{c}/rho{ab}) is as large as 150 and independent of temperature. I…
The partial transformation of ionic nanocrystals through cation exchange has been used to synthesize nanocrystal heterostructures. We demonstrate that the selectivity for cation exchange to take place at different facets of the nanocrystal plays an important role in determining the resulting morphology of the binary h…
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