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。
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk hydrogen is liquid, the…
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the LDA+U/GGA+U approximation is found to be sufficient to correct this discrepancy. A conse…
In this study we present a new strategy for the theory-guided bottom up design of β-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-ba…
Magnesium alloy has been implanted in rats to investigate the in vivo degradation behavior of magnesium for bone implant application. After 9 weeks postoperation, 100% implants were fixed and no inflammation was observed. Histological analysis showed new bone was formed around magnesium implant and no difference was f…
We present $GW$ calculations for small and large gap systems comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors (PbS, PbSe, and PbTe), insulators (C, BN, MgO, and LiF), and noble gas solids (Ar and Ne). It is shown that the ${G}_{0}{W}_{0}$ approximation always yie…
The characterization of the transcriptional regulator TrmBL1 of the hyperthermophilic archaeon Pyrococcus furiosus, homologous to TrmB (transcriptional regulator of the maltose system), was studied. The genome of P. furiosus contains three TrmB paralogues. One of the TrmB-like proteins (TrmBL), PF0124 (TrmBL1), was an…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation. Its application to disordered solids is discussed. The conductivity is computed…
ESR spectra were observed for the alcoholic solutions of spin probes at a very high concentration, 30 mM, both in the clear solution and encapsulated in the nanochannel of MCM-41. At a high temperature, the clear solution shows a very broad ESR spectrum, whose line width is mainly due to the spin exchange induced by c…
Pd/C catalysts were prepared on SX PLUS activated carbon by a controlled adsorption method in which the interactions between the Pd precursor and the carbonaceous support in aqueous solution were optimized. This strategy involved (i) determining the surface charge state of the carbon support as a function of the pH, (…
The synthesis and structural characterization of a samarium-dinitrogen complex supported by a calix[4]arene ligand in which the N-N bond distance has been stretched to 1.611(16) Angstrom are described. The central mu(3)-eta(2):eta(2):eta(2)-hydrazido tetraanion formed is bonded to three Sm(III) centers with an overall…
High Resolution Image Download MS PowerPoint Slide High-resolution electron microscopy, high-angle annular dark field images, electron tomography data, and density functional theory calculations are presented that show the occurrence of significant structural and surface modifications in a nanocrystalline sample of ce…
A facile preparative route to alkanethiolate (Cn) Au38 nanoparticles, where n = 4, 6, 8, 10, and 12, is described. Subnanometer-sized nanoparticles are initially produced by a modified Brust synthesis, which undergo core-size evolution upon removal of reaction impurities that have served as additional protecting layer…
A novel orthoborate, NaMgBO(3), has been successfully synthesized by a standard solid-state reaction, and the crystal structure has been determined from powder X-ray diffraction data. It crystallizes in the monoclinic space group C2/c with lattice parameters a = 5.01313(6) Angstrom, b = 8.8007(1) Angstrom, c = 5.52831…
A series of crystalline homometallic and heterometallic cobalt and nickel hydroxides and oxides were prepared using a continuous hydrothermal flow synthesis system. In all syntheses, the relevant metal salt solutions were pumped under high pressure to meet pH or other chemical modifiers (H 2 O 2 or PVP) before the mix…
The ferrocene-derivatives bis(ferrocenyl-ethynyl)-1,10-phenanthroline (Fc(2)phen) and ferrocenoyltrifluoroacetone (Hfta) have been used to synthesize ferrocene-containing rare-earth beta-diketonate complexes. The complexes [Ln(tta)(3)(Fc(2)phen)] and [Ln(fta)(3)(phen)] (where Ln = La, Nd, Eu, Yb) show structural simil…
We report that symmetry breaking by a magnetic field can drastically increase the photoluminescence quantum yield of single-walled carbon nanotubes, by as much as a factor of 6, at low temperatures. To explain this we have developed a theoretical model based on field-dependent exciton band structure and the interplay…
We present the results of the magnetic and specific heat measurements on V4 tetrahedral-cluster compound GaV4S8 between 2 to 300K. We find two transitions related to a structural change at 42K followed by ferromagnetic order at 12K on cooling. Remarkably similar properties were previously reported for the cluster comp…
Analytical science has gone through several turning points, one of the most decisive of which was signaled by the development and massive use of instruments for analytical purposes. One other pivotal turning point was the inception of computer science, which not only enabled the automatic control of analytical systems…
We study the changes in groove shape and depth that occur when holographic gratings are replicated in plastic. Specifically, we measure the groove profiles and spatial frequencies of electroplated metal shims made from sinusoidal holographic gratings, and also the same properties of the replicas made of polymethylmeth…
SrRuO3thin films have been grown in-situ on and LaAIO3textured metal templates by pulsed laser deposition. Deposition was carried out between 3 mTorr to 300 mTorr of oxygen partial pressure with laser repetition rate of 5 Hz. Substrate temperature was between 500 and 800degC . Dependence of out-of plane orientation Sr…