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Structural basis for Epstein–Barr virus host cell tropism mediated by gp42 and gHgL entry glycoproteins
Abstract not provided
Electronic structure of C and N co-doped TiO{sub 2}: A combined hard x-ray photoemission spectroscopy and density functional theory study
We have studied the electronic structure of C and N co-doped TiO{sub 2} using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO{sub 2}. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site.
Strain-driven growth of GaAs(111) quantum dots with low fine structure splitting
Symmetric quantum dots (QDs) on (111)-oriented surfaces are promising candidates for generating polarization-entangled photons due to their low excitonic fine structure splitting (FSS). However, (111) QDs are difficult to grow. The conventional use of compressive strain to drive QD self-assembly fails to form 3D nanostructures on (111) surfaces. Instead, we demonstrate that (111) QDs self-assemble under tensile strain by growing GaAs QDs on an InP(111)A substrate. Tensile GaAs self-assembly produces a low density of QDs with a symmetric triangular morphology. Coherent, tensile QDs are observed without dislocations, and the QDs luminescence at room temperature. Single QD measurements reveal low FSS with a median value of 7.6 μeV, due to the high symmetry of the (111) QDs. Tensile self-assembly thus offers a simple route to symmetric (111) QDs for entangled photon emitters.
Electronic band structure of ZnO-rich highly mismatched ZnO{sub 1−x}Te{sub x} alloys
We synthesized ZnO{sub 1−x}Te{sub x} alloys with Te composition x < 0.23 by using pulsed laser deposition. Alloys with x < 0.06 are crystalline with a columnar growth structure while samples with higher Te content are polycrystalline with random grain orientation. Electron microscopy images show a random distribution of Te atoms with no observable clustering. We found that the incorporation of a small concentration of Te (x ∼ 0.003) redshifts the ZnO optical absorption edge by more than 1 eV. The minimum band gap obtained in this work is 1.8 eV for x = 0.23. The optical properties of the alloys are explained by the modification of the valence band of ZnO, due to the anticrossing interactions of the localized Te states with the ZnO valence band extended states. Hence, the observed large band gap reduction is primarily originating from the upward shift of the valence band edge. We show that the optical data can be explained by the band anticrossing model with the localized level of Te located at 0.95 eV above the ZnO valence band and the band anticrossing coupling constant of 1.35 eV. These parameters allow the prediction of the compositional dependence of the band gap as well as the conduction and the valence band offsets in the full composition range of ZnO{sub 1−x}Te{sub x} alloys.
Electronic and chemical structure of an organic light emitter embedded in an inorganic wide-bandgap semiconductor: Photoelectron spectroscopy of layered and composite structures of Ir(BPA) and ZnSe
Luminescent organic phases embedded in conductive inorganic matrices are proposed for hybrid organic-inorganic light-emitting diodes. In this configuration, the organic dye acts as the radiative recombination site for charge carriers injected into the inorganic matrix. Our investigation is aimed at finding a material combination where the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the organic dye are situated in between the valence and conduction bands of the inorganic matrix in order to promote electron and hole transfer from the matrix to the dye. Bilayer and composite thin films of zinc selenide (ZnSe) and a red iridium complex (Ir(BPA)) organic light emitter were prepared in situ via UHV thermal evaporation technique. The electronic and atomic structures were studied applying X-ray and ultraviolet photoelectron spectroscopies. The measured energy band alignments for the ZnSe/Ir(BPA) bilayer and ZnSe+Ir(BPA) composite reveal that the HOMO and LUMO of the organic dye are positioned in the ZnSe bandgap. For the initial steps of ZnSe deposition on a dye film to form Ir(BPA)/ZnSe bilayers, zinc atoms intercalate into the dye film leaving behind an excess of selenium at the interface that partly reacts with dye molecules. Photoelectron spectroscopy of the composites shows the same species suggesting a similar mechanism. This mechanism leads to composite films with increased content of amorphous phases in the inorganic matrix, thereby affecting its conductivity, as well as to the presence of nonradiative recombination sites provided by the intercalated Zn atoms.
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
This Special Topic section on Advanced Electronic Structure Methods for Solids and Surfaces contains a collection of research papers that showcase recent advances in the high accuracy prediction of materials and surface properties. It provides a timely snapshot of a growing field that is of broad importance to chemistry, physics, and materials science.
Magnetism and electronic structure of YTiO{sub 3} thin films
High-quality (001)-oriented (pseudo-cubic notation) ferromagnetic YTiO{sub 3} thin films were epitaxially synthesized in a layer-by-layer way by pulsed laser deposition. Structural, magnetic, and electronic properties were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, vibrating sample magnetometry, and element-resolved resonant soft X-ray absorption spectroscopy. To reveal ferromagnetism of the constituent titanium ions, X-ray magnetic circular dichroism spectroscopy was carried out using four detection modes probing complementary spatial scale, which overcomes a challenge of probing ferromagnetic titanium with pure Ti{sup 3+}(3d{sup 1}). Our work provides a pathway to distinguish between the roles of titanium and A-site magnetic rare-earth cations in determining the magnetism in rare-earth titanates thin films and heterostructures.
Electronic structure of a superconducting topological insulator Sr-doped Bi2Se3
Not Available
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol
In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H{sup d}, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H{sup d} to describe the photodissociation of phenol from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10{sup 6} configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct H{sup d}, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm{sup −1} for electronic energies <60 000 cm{sup −1}.
Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure
We present electronic properties of atomic layer of Au, Au{sub 2}-N, Au{sub 2}-O and Au{sub 2}-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G{sub 0}. Similarly, Au{sub 2}-N and Au{sub 2}-F monolayers show 4G{sub 0} and 2G{sub 0} quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au{sub 2}-O monolayer. Most interestingly, half metalicity has been predicted for Au{sub 2}-N and Au{sub 2}-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.
Structural and optical studied of nano structured lead sulfide thin films prepared by the chemical bath deposition technique
Lead (II) Sulfide PbS thin films were deposited on glass substrates at 25°C by chemical bath deposition (CBD) method. The structural properties of the films were studied as a function of the concentration of Thiourea (CS (NH{sub 2}){sub 2}) as Source of Sulfide and deposition time. The surface morphology of the films was characterized by X-ray diffraction and SEM. The obtained results showed that the as-deposited films Polycrystalline had cubic crystalline phase that belong to S.G: Fm3m. We found that they have preferred orientation [200]. Also the thickness of thin films decrease with deposition time after certain value and, it observed free sulfide had orthorhombic phase. Optical properties showed that the thin films have high transmission at visible range and low transmission at UV, IR range. The films of PbS have direct band gap (I.68 - 2.32 ev) at 300 K the values of band energy decreases with increases thickness of the Lead (II) Sulfide films.
Geographical and host species barriers differentially affect generalist and specialist parasite community structure in a tropical sky-island archipelago
Understanding why some parasites emerge in novel host communities while others do not has broad implications for human and wildlife health. In the case of haemosporidian blood parasites, epidemic wild bird mortalities on oceanic islands have been linked to Plasmodium spp., but not genera like Haemoproteus. Indeed, Haemoproteus is absent from many oceanic islands. By contrast, birds on continental islands share long coevolutionary histories with both Plasmodium and Haemoproteus, and are thus ideal model systems to elucidate eco-evolutionary endpoints associated with these parasites in oceanic islands. Here, we examine eco-evolutionary dynamics of avian haemosporidian in the Shola sky-island archipelago of the Western Ghats, India. Our analyses reveal that compared to Plasmodium, Haemoproteus lineages were highly host-specific and diversified via co-speciation with their hosts. We show that community structure of host-generalist Plasmodium was primarily driven by geographical factors (e.g. biogeographic barriers), while that of host-specialist Haemoproteus was driven by host species barriers (e.g. phylogenetic distance). Consequently, a few host species can harbour a high diversity of Plasmodium lineages which, in turn, are capable of infecting multiple host species. Furthermore, these two mechanisms can act in concert to increase the risk of introduction, establishment, and emergence of novel Plasmodium lineages in island systems.
Quasiparticle band structure and excitonic optical response in V 2 O 5 bulk and monolayer
Not Available
Component Particle Structure in Heterogeneous Disordered Ensembles Extracted from High-Throughput Fluctuation X-Ray Scattering
The ring angular correlation function is a characteristic feature determined by the particle structure. Averaging over a large number of ring angular correlation functions calculated from x-ray diffraction patterns will cancel out the cross correlations between different particles and converge to the autocorrelation functions of single particles. Applied on heterogeneous disordered ensembles, the retrieved function is a linear combination of a single-particle autocorrelation function multiplied by the molar ratios in a heterogeneous system. Using this relation, the ring angular correlation functions of the individual component particles in the heterogeneous system can be retrieved through the high throughput fluctuation x-ray scattering technique. This method is demonstrated with a simulated heterogeneous system composed of nanorods, nanoprism, and nanorice.
Crystal structure of N-{N-[N-acetyl-(S)-leucyl]-(S)-leucyl}norleucinal (ALLN), an inhibitor of proteasome
Abstract not provided