Materials Literature
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Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in…
We introduce Modulated Orientation Sensitive Terahertz Spectroscopy (MOSTS) that can both increase contrast between adjacent modes and remove the broad band librational background to allow mode identification for large macro molecules such as proteins.
A new mechanism for generation of efficient zero phase delay of electromagnetic wave propagation based on wavefront modulation is investigated in this paper. Both numerical simulations and experiment have demonstrated the zero phase delay behaviors of wave propagation in a two-dimensional triangular photonic crystal.…
The interaction of Mn with Ge quantum dots (QD), which are bounded by {105} facets, and the strained Ge wetting layer (WL), terminated by a (001) surface, is investigated with scanning tunneling microscopy (STM). Mn is deposited on the Ge QD and WL surface in sub-monolayer concentrations, and subsequently annealed up…
GaN nanowire ensembles with axial InGaN multi-quantum wells (MQWs) were grown by molecular beam epitaxy. In a series of samples, we varied the In content in the MQWs from almost zero to about 20%. Within the nanowire ensemble, the MQWs fluctuate strongly in composition and size. Statistical information about the compo…
A method is presented for measuring anisotropic THz response for small crystals, Crystal Anisotropy Terahertz Microscopy (CATM). Sucrose CATM measurements find the expected anisotropic phonon resonances. CATM measurements of protein crystals find the expected broadband water absorption is suppressed and strong orienta…
Considerable progress has been achieved in understanding the fascinating structure and physical properties of the ferroelectric liquid crystalline phases formed by bent-core liquid crystals (BLC). In this review, we discuss a manifold of polar structures and phases found in BLCs such as orthogonal and tilted ferro-/an…
A novel porous Au@MIL-100(Fe) core-shell nanocatalyst with controllable MIL-100(Fe) shell thickness has been fabricated by using a versatile step-by-step fashion. Catalytic studies show that the Au@MIL-100(Fe) nanocatalyst exhibits much higher catalytic activity than the pure Au nanoparticles, suggesting that the MIL-…
The engineering of nanostructured materials with very low thermal conductivity is a necessary step toward the realization of efficient thermoelectric devices. We report here the main results of an investigation with nonequilibrium molecular dynamics simulations on thermal transport in Si/Ge superlattice nanowires aimi…
While interesting and unprecedented material characteristics of two dimensionality (2-D) layered nanomaterials are emerging, their reliable synthetic methodologies are not well developed. In this study we demonstrate general applicability of synthetic protocols to a wide range of colloidal 2-D layered transition-metal…
C-Punkte zur Hand: Biokompatible lumineszierende Kohlenstoffnanopunkte mit geringer Toxizität und charakteristischer Photolumineszenz wurden synthetisiert. Diese „C-Punkte“ könnten sich für vielfältige Anwendungen eignen, z. B. als Fälschungssicherung sowie zur Verschlüsselung oder Speicherung von Informationen.
C-dots on hand: Luminescent carbon nanodots were synthesized and were shown to be biocompatible, have low toxicity, and distinctive photoluminescence properties. These C-dots are inexpensive to synthesize and could potentially be used for versatile applications, such as anticounterfeiting, information encryption, and…
A new classification and nomenclature scheme for the amphibole-supergroup minerals is described, based on the general formula AB(2)C(5)T(8)O(22)W(2), where A = square, Na, K, Ca, Pb, Li; B = Na, Ca, Mn2+, Fe2+, Mg, Li; C = Mg, Fe2+, Mn2+, Al, Fe3+, Mn3+, Ti4+, Li; T = Si, Al, Ti4+, Be; W = (OH), F, Cl, O2-. Distinct a…
Silver nanoparticles are nanoparticles of silver which are in the range of 1 and 100 nm in size. Silver nanoparticles have unique properties which help in molecular diagnostics, in therapies, as well as in devices that are used in several medical procedures. The major methods used for silver nanoparticle synthesis are…
Nanotechnology has an extremely high potential to benefit society through applications in food packaging. It can make the products cheaper and the production more efficient by producing less waste and using less energy. However, any new technology carries an ethical responsibility for wise application and the recognit…
An attempt has been made to develop intrinsically conducting nylon 6 films by iodine doping and investigate the doped material in terms of electrical, structural and optical characteristics. The electrical conduction increases with increasing iodine content as iodine forms charge transfer complexes with the polymer ma…
(1)H nuclear magnetic resonance (NMR) measurements are reported for the D(2)O solutions of [Ln(3+)(EDTA(4-))](-) complexes, where EDTA(4-) is ethylenediaminetetraacetate anion, Ln(3+) = Tb(3+) (I), Ho(3+) (II), Tm(3+) (III), Yb(3+) (IV) and Lu(3+) (V). Temperature dependencies of the (1)H NMR spectra of paramagnetic I…
We report the vibrational properties of H(4)SiO(4), D(4)SiO(4), H(6)Si(2)O(7), and H(6)Si(3)O(9) in aqueous solution at 300 K and 1000 K, obtained from the combination of ab initio molecular dynamics (MD) and a mode-decomposition approach. This combination yields vibrational subspectra for selected vibrational modes a…
The CO adsorption on vanadium-doped gold clusters Au(n)V with n = 1-14 is studied by density functional theory computations, using the BB95 and B3LYP functionals along with the cc-pVDZ-PP basis for metals and cc-pVTZ for non-metals. When both Au and V sites are exposed, CO adsorption on V is thermodynamically favorabl…
We present a simple hybrid model for macromolecules where the single molecules are modelled with both atoms and coarse-grained beads. We apply our approach to two different polymer melts, polystyrene and polyethylene, for which the coarse-grained potential has been developed using the iterative Boltzmann inversion pro…