Materials Literature
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The new 4B8 beamline provides UV-VUV light in the wavelength range from 360 to 120 nm. It uniquely enables two kinds of spectroscopy measurements: synchrotron radiation circular dichroism spectroscopy and VUV excited fluorescence spectroscopy. The former is mainly used in protein secondary structure studies, and the l…
We present theoretical studies on the transport properties and localization effects of bilayer graphene. We calculate the conductivity by using the effective mass model with the self-consistent Born approximation, in the presence and absence of an energy gap opened by the interlayer asymmetry. We find that, in the abs…
Hybrid density functional calculations are performed to study the electronic and optical properties of substitutional Li and Na in ZnO. Our calculations correctly show hole localizations at neutral ${\text{Li}}_{\text{Zn}}^{0}$ and ${\text{Na}}_{\text{Zn}}^{0}$, which lead to the formation of small polarons as observe…
A Boc-protected aminooxy end-functionalized poly(N-isopropylacrylamide) (pNIPAAm) was synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization. The monomer was polymerized in the presence of a Boc-protected aminooxy trithiocarbonate chain transfer agent (CTA) utilizing 2,2'-azobis(2-isobut…
We characterize the nonlinear propagation of picosecond pulses in chalcogenide As(2)S(3) single-mode fiber using a pump-probe technique. The cross-phase modulation (XPM)-induced sideband broadening and stimulated Raman scattering (SRS)-induced sideband amplification are measured in order to map out the Raman gain spec…
Here, we show a facile and versatile method to prepare highly ordered inorganic patterns on solid substrates by pyrolyzing UV cross-linked polymer/functional precursor hybrid films. The cross-linked polymer matrix acted as structure-directing agent in a pyrolyzing process, whereas the functional precursor was converte…
Plasmonic−fluorescent composite nanoparticles are considered as unique, multifunctional nanoprobes for plasmon- and fluorescence-based imaging and detection. However, their synthesis is challenging due to fluorescence quenching of the fluorophore by plasmonic particles and most of the successful methods produce compos…
Abstract A new method was developed for producing highly porous NiTi for use as an implant material. The combination of the space‐holder technique with the metal injection molding process allows a net‐shape fabrication of geometrically complex samples and the possibility of mass production for porous NiTi. Further, th…
Peptide amphiphiles (PAs) are self-assembling molecules that form interwoven nanofiber gel networks. They have gained a lot of attention because of their excellent biocompatibility, adaptable peptide structure that allows for specific biochemical functionality, and nanofibrous assembly that mimics natural tissue forma…
The properties of Dirac electrons in a magnetic superlattice (SL) on graphene consisting of very high and thin (δ-function) barriers are investigated. We obtain the energy spectrum analytically and study the transmission through a finite number of barriers. The results are contrasted with those for electrons described…
The reaction of ethanol and methanol over carbon nanotubes (CNTs) has been investigated. The main reaction product in all cases is acetaldehyde and formaldehyde, with secondary products such as ethyl acetate and methyl format. CNTs have many distinct properties that may be exploited to develop the next generation of s…
CdSe/ZnS quantum dots (QDs) conjugated to biomolecules that can act as electron donors are said to be "photosensitized": that is, they are able to oxidize or reduce molecules whose redox potential lies inside their band edges, in particular molecular oxygen and water. This leads to the formation of reactive oxygen spe…
We present two types of metamaterial-based spectral bandpass filters for the terahertz (THz) frequency range. The metamaterials are specifically designed to operate for waves at normal incidence and to be independent of the field polarization. The functional structures are embedded in films of benzocyclobutene (BCB) r…
Motivated by a number of recent experimental studies, we have carried out the microscopic calculation of the quasi-particle (QP) self-energy and spectral function in doped graphene when symmetry breaking of the sublattices occurs. Our systematic study is based on the many-body G 0 W approach that is established on the…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the core region is \emph{rec…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in the quasi-static limit and calculations are performed within a standard plane-wa…
The absolute integrated intensity of the single-phonon Raman peak at 1580 cm −1 is calculated for a clean graphene monolayer. The resulting intensity is determined by the trigonal warping of the electronic bands and the anisotropy of the electron–phonon coupling, and is proportional to the second power of the excitati…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R. Trail and D. M. Bird, Phys. Rev. B {\bf 60}, 7863 (1999)] a method has been devel…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient approximation. The adsorbed monatomic oxygen goes to a site bridging two 2-fold-coordinate…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is applied with a plane-wave basis and both local and non-local pseudopotentials. Thi…