Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
Abstract The development of reliable interatomic potentials for large‐scale molecular dynamics (MD) simulations of chemical processes at surfaces and interfaces is a formidable challenge because a wide range of atomic environments and very different types of bonding can be present. In recent years interatomic potentia…
Mechanisms that stabilize quasicrystals are much discussed but not finally resolved. We confirm the random tiling hypothesis and its predictions in a fully atomistic decagonal quasicrystal model by calculating the free energy and the phason elastic constants over a wide range of temperatures. The Frenkel-Ladd method i…
The crystal structure and magnetoresponsive properties of Fe-doped MnCoGe alloys have been investigated using x-ray diffraction (XRD) and magnetic measurements. By alloying the Fe-containing isostructure compounds into MnCoGe, a magnetostructural transition from paramagnetic austenite to ferromagnetic martensite with…
The polarization-resolved Raman-scattering response due to ${E}_{2g}$ phonons in monolayer graphene has been investigated in magnetic fields up to 29 T. The hybridization of the ${E}_{2g}$ phonon is only observed with the fundamental inter-Landau-level excitation (involving the $n=0$ Landau level) and in just one of t…
We study the permeability of quasi two-dimensional porous structures of randomly placed overlapping monodisperse circular and elliptical grains. Measurements in microfluidic devices and lattice Boltzmann simulations demonstrate that the permeability is determined by the Euler characteristic of the conducting phase. We…
We perform realistic first-principles calculations of iron chalcogenides and ruthenate-based materials to identify experimental signatures of Hund's-coupling-induced correlations in these systems. We find that FeTe and K${}_{x}$Fe${}_{2\ensuremath{-}y}$Se${}_{2}$ display unusual orbital-dependent fractional power-law…
On June 2, 2012 it would have been the eighty fifth birthday of Edwald Abramovitch Zavadskii (1927-2005), corresponding member of the National Academy of Sciences, brilliant experimental physicist and a person with a very uncommon and vibrant life.
THz-range dielectric spectroscopy and first-principle-based effective-Hamiltonian molecular dynamics simulations were employed to elucidate the dielectric response in the paraelectric phase of (Ba,Sr)TiO3 solid solutions. Analysis of the resulting dielectric spectra suggests the existence of a crossover between two di…
The explosion of study of nanomaterials in biological applications (the nano-bio interface) can be ascribed to nanomaterials' growing importance in diagnostics, therapeutics, theranostics (therapeutic diagnostics), and targeted modulation of cellular processes. However, a growing number of critics have raised concerns…
We present a planar waveguide model and a mechanism based on standing wave resonances to interpret the unity absorptions of ultrathin planar metamaterial absorbers. The analytical model predicts that the available absorption peaks of the absorber are corresponding to the fundamental mode and only its odd harmonic mode…
Although it is well known that solid particles adsorb at interfaces, no consensus has been reached on whether the adsorbed nanoparticles affect interfacial tension. In this work the Wilhelmy plate method is implemented in mesoscale dissipative particle dynamics simulations to study the influence of nanoparticles on th…
Monolayer graphene was deposited on a Si wafer substrate decorated with SiO(2) nanoparticles (NPs) and then exposed to aryl radicals that were generated in situ from their diazonium precursors. Using micro-Raman mapping, the aryl radicals were found to selectively react with the regions of graphene that covered the NP…
Surface-enhanced Raman scattering (SERS)-active plasmonic nanomaterials have become a promising agent for molecular imaging and multiplex detection. To produce strong SERS intensity while retaining the nonaggregated state and biocompatibility needed for bioapplications, we integrated near-infrared (NIR) responsive pla…
4,4-Difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) are fascinating dyes with great potentials for various applications. To establish the design principle for the modification of the BODIPY skeleton, we now investigate the electronic impacts of the introduction of ring-fused structures. The DFT calculations revealed…
The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high-quality GNRs via hydrogen plasma etching. Using a combination of high-resolution sca…
Block copolymer lithography holds promise as a next-generation technique to achieve the sub-20 nm feature sizes demanded by semiconductor roadmaps. While molecular weight and block immiscibility have traditionally been used to control feature size, this study demonstrates that macromolecular architecture is also a pow…
The WeNMR ( http://www.wenmr.eu ) project is a European Union funded international effort to streamline and automate analysis of Nuclear Magnetic Resonance (NMR) and Small Angle X-Ray scattering (SAXS) imaging data for atomic and near-atomic resolution molecular structures. Conventional calculation of structure requir…
Graphene was grown directly on porous nickel films, followed by the growth of controlled lengths of vertical carbon nanotube (CNT) forests that seamlessly emanate from the graphene surface. The metal-graphene-CNT structure is used to directly fabricate field-emitter devices and double-layer capacitors. The three-dimen…
The detection of chemical or biological analytes upon molecular reactions relies increasingly on fluorescence methods, and there is a demand for more sensitive, more specific, and more versatile fluorescent molecules. We have designed long wavelength fluorogenic probes with a turn-ON mechanism based on a donor-two-acc…
The efficient delivery of nanomaterials to specific targets for in vivo biomedical imaging is hindered by rapid sequestration by the reticuloendothelial system (RES) and consequent short circulation times. To overcome these two problems, we have prepared a new stealth PEG polymer conjugate containing a terminal 1,1-bi…