Materials Literature
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The rate of vibrational energy transfer and thermal transport coefficients are computed for two structurally distinct proteins, green fluorescent protein (GFP) and myoglobin. The computation of thermal transport coefficients exploits the scaling of the energy diffusion coefficient with the vibrational mode frequency o…
Density-functional theory combined with periodic boundary conditions is used to systematically study the dependence of defect formation energy on supercell size for diamond containing vacancy and self-interstitial defects. We investigate the effect of the electrostatic energy due to the neutralization of charged super…
We report an approach to fabricate highly ordered semiconductor and metal nanoparticle arrays with controllable shapes and sizes, including nanometer-sized disks, hemispheres, hemiellipsoids, and conics. The nanoparticle arrays are fabricated on Si and Si/SiO 2 substrates using ultrathin alumina masks (UTAMs) as evapo…
The surface properties of latex films prepared from heptadecafluorodecyl acrylate and 2,2,2-trifluoroethyl methacrylate copolymers were investigated in terms of hydrophobicity and sliding behavior of liquid droplets. The hydrophobicity of fluorinated latex films evaluated from water contact angle was closely related t…
The theory of tunnel current-voltage (I-V) characteristics of metal-semiconductor junctions based on the self-consistent solution of Poisson equation allows to get the Schottky-barrier height and the charged impurity concentration directly from the tunneling data. This approach was applied to the analysis of the low t…
Using Suzuki polycondensation, we have synthesized polyhedral silsesquioxane-tethered polyfluorene copolymers, poly(9,9‘-dioctylfluorene- co -9,9‘-bis[4-( N, N -dipolysilsesquioxane)aminophenyl]fluorene) ( PFO – POSS ), that have well-defined architectures. This particular PFO – POSS molecular architecture increases t…
Discrete dinuclear and polymeric heterometallic copper(II)-lanthanide(III) complexes have been synthesized upon variation of pH and characterized by X-ray diffraction analysis. Reactions of the ligand Htza (tetrazole-1-acetic acid) with copper(II) and lanthanide(III) salts gave dinuclear [CuLn(tza)4(H2O)5Cl] complexes…
We investigate experimentally the diffusion properties of a bidimensional bidisperse dry granular material under quasistatic cyclic shear. The comparison of these properties with results obtained both in computer simulations of hard spheres systems and Lennard-Jones liquids and experiments on colloidal systems near th…
Reaction of transition metal formate M(HCOO)(2).2H2O (M = Mn, Co, Ni) with 4,4'-bpy (4,4-bipyridine) has led to four new compounds with the formula M(HCOO)2(4,4'-bpy).nH2O (M = Mn, Co (1.Mn, 2.Co), n = 0; M = Co, Ni (3.Co, 4.Ni), n = 5). Compounds 1.Mn and 2.Co are isomorphous and crystallized in the tetragonal crysta…
We demonstrate the manipulation of the Curie temperature of buried layers of the ferromagnetic semiconductor (Ga,Mn)As using nanolithography to enhance the effect of annealing. Patterning the GaAs-capped ferromagnetic layers into nanowires exposes free surfaces at the sidewalls of the patterned (Ga,Mn)As layers and th…
We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes of the environment of the diffusing entity allows the development of a closed…
The electronic structure of the spintronic material Sr2CrReO6 is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr2CrReO6 to be half-metallic with a magnetic moment of 1μB. When spin–orbit coupling is included, the half-metallic gap closes into a pseudo-ga…
Free-radical-initiated grafting of maleic anhydride (MA) onto poly(butylene adipate-co-terephthalate) (PBAT), a biodegradable aliphatic-aromatic copolyester, was performed by reactive extrusion. 2,5-Dimethyl-2,5-di(tert-butylperoxy)hexane was used as the free-radical initiator. The peroxide concentration was varied be…
The effect of in-plane strain on the nonlinear dielectric properties of $\mathrm{SrTi}{\mathrm{O}}_{3}$ epitaxial thin films is calculated using density-functional theory within the local-density approximation. Motivated by recent experiments, the structure, zone-center phonons, and dielectric properties with and with…
A ring structure fabricated from GaAs is used to achieve interference of the net spin polarization of conduction band electrons. Optically polarized spins are split into two packets by passing through two arms of the ring in the diffusive transport regime. Optical pumping with circularly polarized light on one arm est…
In the Langevin formalism, the delicate balance maintained between the fluctuations in the system and their corresponding dissipation may be upset by the presence of a secondary, space-dependent stochastic force, particularly in the low friction regime. In prior work, the latter was dissipated self-consistently throug…
The multiprotein mammalian TRRAP/TIP60-containing histone acetyltransferase (HAT) complex performs critical functions in a variety of cellular processes including transcriptional activation, double strand DNA break repair, and apoptosis. We previously isolated the TRRAP/TIP60 complex from HeLa cells (Cai, Y., Jin, J.,…
We have developed a reactive force field (ReaxFF(MgH)) for magnesium and magnesium hydride systems. The parameters for this force field were derived from fitting to quantum chemical (QM) data on magnesium clusters and on the equations of states for condensed phases of magnesium metal and magnesium hydride crystal. The…
Monodisperse Pb spherical colloids are synthesized by thermally decomposing lead acetate in boiling tetra(ethylene glycol), followed by quenching with cold ethanol. These colloids are then used as chemical templates to produce core–shell or hollow Pb@PbS (see Figure) and Pb@Ag particles by reacting with sulfur vapor a…
In BiFeO3 films, it has been found that epitaxial constraint results in the destruction of a space modulated spin structure. For (111)c films, relative to corresponding bulk crystals, it is shown (i) that the induced magnetization is enhanced at low applied fields; (ii) that the polarization is dramatically enhanced;…