Materials Literature
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There has been a recent surge in the use of silver as an antimicrobial agent in a wide range of domestic and clinical products, intended to prevent or treat bacterial infections and reduce bacterial colonization of surfaces. It has been reported that the antibacterial and cytotoxic properties of silver are affected by…
Extensive research has been devoted to the chemical manipulation of carbon nanotubes. The attachment of molecular fragments through covalent-bond formation produces kinetically stable products, but implies the saturation of some of the C-C double bonds of the nanotubes. Supramolecular modification maintains the struct…
The inhibition properties of phytic acid (PA) on Q235 mild steel corrosion in 0.5 M H 2 SO 4 was estimated using electrochemical techniques. Polarization results revealed PA to be a mixed-type inhibitor in 0.5 M H 2 SO 4, with a more pronounced cathodic effect, while impedance results indicate adsorption of the PA spe…
Abstract This study focuses on the fabrication of aluminum treated with nanocomposites made of aluminum and NbB 2 and ZrB 2 nanoparticles. These nanoparticles were obtained by fragmentation in a ball mill and then mechanically alloyed with pure aluminum powder to form Al/NbB 2 and Al/ZrB 2 nanocomposite pellets, which…
$N$-type CdO is a transparent conducting oxide (TCO) which has promise in a number of areas including solar cell applications. In order to realize this potential a detailed knowledge of the electronic structure of the material is essential. In particular, standard density functional theory (DFT) methods struggle to ac…
Abstract Ceria zirconia solid solution with a high specific surface area and oxygen storage capacity was used to support NiCo bimetallic nanoparticles and was successfully employed as a catalyst in the methane–CO2 reforming reaction. During the reforming test with an equimolar CH4/CO2 ratio at 1023 K, an initial catal…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ structure observed experimentally and argued to be the monolayer silicene in the past [Chen et al.…
Miniaturized synthesis is attracting much attention due to many potential applications; a challenge remains in exploring versatile microreactors capable of producing pure products. In this study, we reported a kind of thermally robust liquid marbles and their application for miniaturized synthesis of graphene/Ag nanoc…
Successive ionic layer adsorption and reaction (SILAR) is a popular method of depositing the metal chalcogenide semiconductor layer on the mesoscopic metal oxide films for designing quantum-dot-sensitized solar cells (QDSSCs) or extremely thin absorber (ETA) solar cells. While this deposition method exhibits higher lo…
Abstract Polyoxoniobates are exceptional amongst polyoxometalates in that they can potentially perform base catalysis in water, a process in which a proton is bonded to an oxo ligand, and a hydroxyl is released. Catalytic decomposition of chemical warfare agents such as organofluorophosphates that were used recently i…
Nanopatterning of biomaterials is rapidly emerging as a tool to engineer cell function. Bulk metallic glasses (BMGs), a class of biocompatible materials, are uniquely suited to study nanopattern-cell interactions as they allow for versatile fabrication of nanopatterns through thermoplastic forming. Work presented here…
A series of Ag nanoparticles (NPs) supported on three-dimensionally ordered macroporous (3DOM) La 0.6 Sr 0.4 MnO 3 ( y Ag/3DOM La 0.6 Sr 0.4 MnO 3; y = 0, 1.57, 3.63, and 5.71 wt %) were successfully prepared with high surface areas (38.2–42.7 m 2 /g) by a facile novel reduction method using poly methacrylate colloida…
Controlling the motion of drops on solid surfaces is crucial in many natural phenomena and technological processes including the collection and removal of rain drops, cleaning technology and heat exchangers. Topographic and chemical heterogeneities on solid surfaces give rise to pinning forces that can capture and ste…
Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent γ / γ ' interfaces in the Ni–Al system. The (1 0 0) interface free energy has been extracted from the power spectrum of equilibrium shape fluctuations (capillary waves) and found to decrease with temperature from about 20 mJ…
Optimizing the shape of a nanovector influences its interaction with a cell and determines the internalization kinetics. Block copolymer amphiphiles self-assemble into monodisperse structures in aqueous solutions and have been explored extensively as drug delivery vectors. However, the structure of self-assembled bloc…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can selectively adsorb O2 in a manner that defies the classical picture: Adsorption…
We show that quasiparticle (QP) energies as calculated in the $GW$ approximation converge to the wrong value using the projector augmented wave (PAW) method, since the overlap integrals between occupied orbitals and high energy, plane wave like orbitals, are incorrectly described. The error is shown to be related to t…
Spin orbit coupling plays a non-perturbation effect in many recently developed novel fields including topological insulators and spin-orbit assistant Mott insulators. In this paper, strongly temperature-dependent spin orbit coupling, revealed by weak anti-localization, is observed at low temperature in 5d strongly cor…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification and validation of first-principles simulations. All-electron calculations use th…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes even more challenging for systems with large difference in atomic size and mass.…