Materials Literature
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We present results of density functional theory (DFT) calculations of the adsorption of hydrogen molecules on Ti-decorated graphene. Our results indicate that the binding energies of molecular hydrogen on Ti-decorated graphene can be dramatically enhanced to 0.23-0.60 eV. The hybridization of the Ti 3d orbitals with t…
The structure, lattice dynamics and mechanical properties of magnesium hydroxide have been investigated by static density functional theory calculations as well as ab initio molecular dynamics. The hypothesis of a superstructure existing in the lattice formed by the hydrogen atoms has been tested. The elastic constant…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the spillage of the wavefunctions between the atomic orbital calculations and the converged plane wave results for dimer systems. The quality of…
The effect of oxygen content on the magnetic and transport properties of the ferromagnetic Eu0.9Ca0.1BaCo2O5.5+δ has been carried out. Unlike the increase in TC with calcium content, paradoxally the TC value decreases with the increase in oxygen (Co4+) content as observed in the undoped phase. This result unveils the…
The phonon modes of self-assembled Ge/Si quantum dots grown by molecular-beam epitaxy in an apparatus integrated with a chamber of the scanning tunneling microscope into a single high-vacuum system are investigated using Raman spectroscopy. It is revealed that the Ge-Ge and Si-Ge vibrational modes are considerably enh…
SUMMARY: With the continuous growth of the RCSB Protein Data Bank (PDB), providing an up-to-date systematic structure comparison of all protein structures poses an ever growing challenge. Here, we present a comparison tool for calculating both 1D protein sequence and 3D protein structure alignments. This tool supports…
This paper reports a study on the preparation of gold nanoparticles and silver dendrites on silicon substrates by immersion plating. Firstly, gold was deposited onto silicon wafer from HF aqueous solution containing HAuCl4. Then, the silicon wafer deposited gold was dipped into HF aqueous solution of AgNO3 to form sil…
Chemotherapy drug Doxorubicin and MRI imaging agent Iron Oxide were encapsulated in dual functional nanoparticles which is compose of PEG-Foliate acid polymers. The particle size was about 45 nm with a mono-dispersion measured by zeta-sizer instrument. The contrast of images in liver was enhanced after injection Nanop…
By microwave-assisted method, silver nanophases were produced with size and morphology control. Silver nanoparticles of controlled size from 10 to 80 nm were obtained. Particle size was controlled by varying reaction conditions, including metal source concentration and molecular weight of protecting agent (PVP). Silve…
Co-doped ZnO nanocrystallines were fabricated by hydrothermal method with high pulsed magnetic field. As a new preparation method, more refined grains and diluted magnetic semiconductors (DMSs) with better performance could be obtained by the hydrothermal synthesis process under pulsed magnetic field. The samples were…
Structural and mechanical properties of armchair, zig-zag and chiral single-walled carbon nanotubes are computed by employing Molecular Dynamics simulation technique using Discover code with Compass force field via Materials Studio program developed by the Accelrys. Consistent with the literature, we find that the arm…
Polypropylene/multiwalled carbon nanotubes (PP/MWNTs) nanocomposites were prepared by a melt compounding process. The morphology and nonisothermal crystallization of these nanocomposites were investigated by means of optical microscopy, scanning electron microscopy, and differential scanning calorimetry. Scanning elec…
In the present work, amorphous manganese oxide nanomaterials have been synthesized by a common hydrothermal method based on the redox reaction between MnO4(-) and Fe(2+) under an acidic condition. The synthesized MnO2 samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), field…
CuS flower-like microspheres with the diameter of about 3-4 microm constructed by nanoflakes with thickness of about 30-40 nm have been successfully synthesized by a simple wet chemical method. In this reaction system, Poly(ethylene glycol) 200 (PEG 200) was used as solvent, CuCl2 2H2O as cuprum source, and thioacetam…
Nanostructured composite fibers consisting of carbon coated Mn3O4 nanoparticles (Mn3O4@C) were prepared from thermal decomposition of manganese alginate fibers produced by wet-spinning technique, and investigated with SEM, TEM, XRD, nitrogen adsorption-desorption isotherms, and electrochemical tests toward energy stor…
Water dispersible Gd2O3:Dy3+ (2%) nanophosphors were synthesized through a facile polyol process and characterized by using X-ray diffraction (XRD), transmission electron microscopy (TEM), Dynamic Light Scattering (DLS) and photoluminescence (PL) spectrophotometry. The results of XRD, TEM and DLS show that resultant n…
Mesoporous NFM-1 silica with folic acid as template was prepared taking advantage of the supramolecular self-assembly of pterin groups and their abilities to form hexagonal liquid crystal phases. NFM-1 materials with the varied morphologies such as fiber, chiral twisting long-rod, gyroid, and amorphous particles were…
Through first-principles computations, we investigated the structural, electronic and magnetic properties of two-dimensional AIN single layer and one-dimensional AIN nanoribbons. AIN single layer and nanoribbons quit the Wurtzite configuration and adopt a graphitic-like structure after geometry optimization. Both hydr…
Due to their very high levels of flame retardancy, chlorinated and brominated flame retardants had been the most widely used flame retardant additives in plastics industry. However, these flame retardants lead to formation of very toxic volatiles and by-products during fire. Therefore, the recent trend is to replace a…
We report the structural and antireflective properties of ZnO nanorod arrays (NRAs) on silicon (Si) substrate by wet chemical growth using the sputtered ZnO seed layer for solar cell applications. The size, height, shape, and number of ZnO nanorods depend strongly on the ZnO seed layer thickness as well as the molar z…