Materials Literature
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Gold nanorods can be internalized by macrophages (an important early cellular marker in atherosclerosis and cancer) and used as an imaging contrast agent for macrophage targeting. Objective of this study is to compare two-photon luminescence (TPL) properties of four aspect ratios of gold nanorods with surface plasmon…
We report the synthesis of the iron(III) complex of the hexadentate Schiff base ligand nsal2trien obtained from the condensation of triethylenetetramine and 2 equiv. of 2-hydroxy-1-naphthaldehyde. The study of the salt [Fe(nsal2trien)]SCN (1) by magnetic susceptibility measurements and Mössbauer spectroscopy reveals a…
In addition to the phosphoenolpyruvate:sugar phosphotransferase system (sugar PTS), most proteobacteria possess a paralogous system (nitrogen phosphotransferase system, PTS(Ntr)). The first proteins in both pathways are enzymes (enzyme I(sugar) and enzyme I(Ntr)) that can be autophosphorylated by phosphoenolpyruvate.…
The fracture behaviour of pure iron deformed by equal-channel angular pressing via route A was examined. The fracture toughness was determined for different specimen orientations and measured in terms of the critical plane strain fracture toughness, KIC, the critical J integral, JIC, and the crack opening displacement…
Search of catalysts made of nonprecious metal for reduction of nitric oxide is important for having a sustainable environment. Catalytic performances of α-MnO 2 nanorods in reduction of nitric oxide and nitrous oxide by carbon monoxide were investigated. Surface chemistry of α-MnO 2 catalyst during catalysis was track…
We report a molecular dynamics (MD) simulation study of protein adsorption on the surface of nanosized carbon allotropes, namely single-walled carbon nanotubes (SWNT) considering both the convex outer surface and the concave inner surface, together with a graphene sheet for comparison. These systems are chosen to inve…
A research has been carried out to develop natural rubber (NR) hybrid composites reinforced with marble sludge (MS)/Silica and MS/rice husk derived silica (RHS). The primary aim of this development is to scrutinize the cure characteristics, mechanical and swelling properties of such hybrid composite. The use of both i…
Dialkyl and diaryl dichalcogenides are highly versatile and modular precursors for the synthesis of colloidal chalcogenide nanocrystals. We have used a series of commercially available dichalcogenide precursors to unveil the molecular basis for the outcome of nanocrystal preparations, more specifically, how precursor…
Bilayer graphene with a twist angle θ between the layers generates a superlattice structure known as a Moiré pattern. This superlattice provides a θ-dependent q wavevector that activates phonons in the interior of the Brillouin zone. Here we show that this superlattice-induced Raman scattering can be used to probe the…
A metallic perovskite-type hydride LiNiH${}_{3}$ was synthesized based on first-principles prediction. We theoretically examined its electronic structure and found that half of the Ni-H derived antibonding states are occupied and that the modest thermodynamic stability depends on a delicate balance between (i) destabi…
Single-molecule surface-enhanced Raman scattering (SM-SERS) is an important application of localized surface plasmons in metallic nanostructures. Conventionally, Ag nanoparticles are used in solution-based SM-SERS experiments, but their usage is limited due to toxicity and oxidation issues. Au nanoparticle solutions a…
Driven by the complications occurring with bare metal stents and drug-eluting stents, concerns have been raised over strategies for long-term safety, with respect to preventing or inhibiting stent thrombosis, restenosis, and in-stent restenosis in particularly. Surface modification is very important in constructing a…
Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use empirical force correcting atom centered potentials (FCACPs), parameterized for every…
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a solid and a liquid. This is done in a single equilibrium simulation by applying a…
We investigate to what extent the magnetic properties of deposited nanostructures can be influenced by selecting as a support different surfaces of the same substrate material. Fully relativistic ab initio calculations were performed for Co monolayers and adatoms on Pd(100), Pd(111), and Pd(110) surfaces. Changing the…
Analytical expressions are presented for the intraband conductivity tensor of graphene that includes spatial dispersion for arbitrarily wave-vector values and the presence of a nonzero Fermi energy. The conductivity tensor elements are derived from the semiclassical Boltzmann transport equation under both the relaxati…
We perform molecular dynamics simulations to investigate the reduction of the thermal conductivity by kinks in silicon nanowires. The reduction percentage can be as high as 70% at room temperature. The temperature dependence of the reduction is also calculated. By calculating phonon polarization vectors, two mechanism…
Due to degeneracies arising from crystal symmetries, it is possible for electron states at band edges ("valleys") to have additional spin-like quantum numbers. An important question is whether coherent manipulation can be performed on such valley pseudospins, analogous to that routinely implemented using true spin, in…
We have achieved (001) oriented L10 (Fe1-xCux)55Pt45 thin films, with magnetic anisotropy up to 3.6x10^7 erg/cm^3, using atomic-scale multilayer sputtering and post annealing at 400 °C for 10 seconds. By fixing the Pt concentration, structure and magnetic properties are systematically tuned by the Cu addition. Increas…
We present a method of producing a densely ordered array of epitaxial graphene nanoribbons (GNRs) using vicinal SiC surfaces as a template, which consists of ordered pairs of (0001) terraces and nanofacets. Controlled selective growth of graphene on approximately 10 nm wide (0001) terraces with 10 nm spatial intervals…