Materials Literature
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We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N is a semiconductor with a small indirect band gap at ambient pressure. The ban…
The thermal expansion and heat capacity of FeSb2 at ambient pressure agrees with a picture of a temperature induced spin state transition within the Fe t_{2g} multiplet. However, high pressure powder diffraction data show no sign of a structural phase transition up to 7GPa. A bulk modulus B=84(3)GPa has been extracted…
We demonstrate that the Ba-induced Si(111)3x2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas model, which we construct based on density-functional calculations, reveal an…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin Orbitals of order N. For an isolated set of bands, symmetrical orthonormalization of…
A thermodynamic approach to rapid phase transformations within a diffuse interface in a binary system is developed. Assuming an extended set of independent thermodynamic variables formed by the union of the classic set of slow variables and the space of fast variables, we introduce finiteness of the heat and solute di…
Interaction of the electron spin with local elastic twists due to transverse phonons has been studied. Universal dependence of the spin relaxation rate on the strength and direction of the magnetic field has been obtained in terms of the electron gyromagnetic tensor and macroscopic elastic constants of the solid. The…
Six FeIII centers are incorporated into the tungstophosphate anion [H2P2W12O48]12− upon reaction with FeCl3. The {P2W12Fe6} unit thus formed has been characterized in [H4P2W12Fe9O56(OAc)7]6− and [H56P8W48Fe28O248]28−. The latter is a supramolecular polyoxotungstate in which each of the four {P2W12Fe6} units is connect…
Mass production of single-crystalline CdS nanobelts is achieved by thermal evaporation of CdS powders with the presence of Au catalyst. The as-synthesized CdS nanobelts are usually hundreds of nanometers to tens of micrometers in width, tens of nanometers in thickness, and several hundreds of micrometers in length. Cd…
We show that Franck-Condon physics leads to a significant current suppression at low bias voltages (termed Franck-Condon blockade) in transport through single molecules with strong coupling between electronic and vibrational degrees of freedom. We find that transport in this regime is characterized by remarkably large…
We propose a method to retrieve the effective constitutive parameters of a slab of bianisotropic metamaterial composed of split-ring resonators from the measurement of the S parameters. Analytical inversion equations are derived for homogeneous loss-less bianisotropic media, and a numerical retrieval approach is prese…
The adsorption of a benzene molecule on carbon nanotubes (CNTs) with various diameters and chiral angles is investigated within the ab initio framework. The physisorption of such an organic molecule is an example of noncovalent functionalization involving $\ensuremath{\pi}$-stacking interactions and corresponding to a…
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced vacancy superabundant formation and vacancy clusterization in aluminum lead to…
Presented are magnetization measurements on a crystal of Cr7Ni antiferromagnetic rings. Irradiation with microwaves at frequencies between 1 and 10 GHz leads to observation of very narrow resonant photon absorption lines which are mainly broadened by hyperfin interactions. A two-pulse hole burning technique allowed us…
Four distinct theories describing the flexural motion of thermoelastic thin plates are compared. The theories are due to Chadwick, Lagnese and Lions, Simmonds, and Norris. Chadwick's theory requires a 3D spatial equation for the temperature but is considered the most accurate as the others are derivable from it by dif…
The crystal structure of the title compound, (NH4)3[Sb2I9], which crystallizes in the monoclinic space group P21/n, resembles that of hexagonal Cs3[Sb2I9], which crystallizes in space group P\overline 3m1. The title compound consists of double layers parallel to (001). Each layer is made up of distorted corner-sharing…
The nuclear magnetic resonance (NMR) parameters in porphyrin and porphycene have been calculated to investigate their changes during the process of proton exchange, using density-functional theory (DFT) for both the spin-spin coupling constants and the shielding constants. In addition, in calculations on the smaller 1…
Abstract In this communication, we recognize the electrochemical capacitance behavior of SnO (tin(II) oxide) nanoparticles in aqueous solutions. TEM image shows the SnO nanoparticles synthesized via hydrothermal method to be in the nano scale range. The nanomaterial was immobilized on paraffin-impregnated graphite ele…
The complex crystallization and melting behavior of neat Nylon-6 and two Nylon-6-nanoclay hybrids with different montmorillonite concentration was studied using several experimental techniques. The differential scanning calorimetry (DSC) traces were taken as a reference and experiments were made at several isothermal…
A new insight for quantitative determination of the complex interaction of kinetics of reactive crystallization is gained by a study of the acidification of monosodium glutamate with hydrochloric acid in a semi-batch reactor. The dynamic equilibrium of the l -glutamic acid ions, their simultaneous presence in the solu…
Reactive phosphorylcholine polymers, which can recognize biosynthetic cell-surface tags, were synthesized to control cell attachment. Human promyelocytic leukemia cells (HL-60) with unnatural carbohydrates as cell-surface tags were harvested by treatment with N-levulinoylmannosamine (ManLev). The attachment of ManLev-…