474 research outputs found
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
An outstanding challenge of theoretical electronic structure is the
description of van der Waals (vdW) interactions in molecules and solids.
Renewed interest in resolving this is in part motivated by the technological
promise of layered systems including graphite, transition metal
dichalcogenides, and more recently, black phosphorus, in which the interlayer
interaction is widely believed to be dominated by these types of forces. We
report a series of quantum Monte Carlo (QMC) calculations for bulk black
phosphorus and related few-layer phosphorene, which elucidate the nature of the
forces that bind these systems and provide benchmark data for the energetics of
these systems. We find a significant charge redistribution due to the
interaction between electrons on adjacent layers. Comparison to density
functional theory (DFT) calculations indicate not only wide variability even
among different vdW corrected functionals, but the failure of these functionals
to capture the trend of reorganization predicted by QMC. The delicate interplay
of steric and dispersive forces between layers indicate that few-layer
phosphorene presents an unexpected challenge for the development of vdW
corrected DFT.Comment: 8 pages, 6 figure
Ecological Studies of Blue Grama Grass (Bouteloua gracilis)
Blue grama grass (Bouteloua gracilis) was selected for detailed description here because of its wide distribution and importance throughout the Great Plains Region in the United States.https://scholars.fhsu.edu/fort_hays_studies_series/1058/thumbnail.jp
Microscopic mechanism of fullerene fusion
Combining total energy calculations with a search of phase space, we investigate the microscopic fusion mechanism of C60 fullerenes. We find that the (2 + 2) cycloaddition reaction, a necessary precursor for fullerene fusion, may be accelerated inside a nanotube. Fusion occurs along the minimum energy path as a finite sequence of Stone-Wales transformations, determined by a graphical search program. Search of the phase space using the "string method" indicates that Stone-Wales transformations are multistep processes, and provides detailed information about the transition states and activation barriers associated with fusion.open413
Multilayer distortion in the reconstructed (110) surface of Au
A new LEED intensity analysis of the reconstructed Au(110)-(1×2) surface results in a modification of the missing row model with considerable distortions which are at least three layers deep. The top layer spacing is contracted by about 20%, the second layer exhibits a lateral pairing displacement of 0.07 Å and the third layer is buckled by 0.24 Å. Distortions in deeper layers seem to be probable but have not been considered in this analysis. The inter-atomic distances in the distorted surface region show both an expansion and a contraction compared to the bulk value and range from 5% contraction to about 4% expansion
Electronic Structure of Dangling Bonds in Amorphous Silicon Studied via a Density-Matrix Functional Method
A structural model of hydrogenated amorphous silicon containing an isolated
dangling bond is used to investigate the effects of electron interactions on
the electronic level splittings, localization of charge and spin, and
fluctuations in charge and spin. These properties are calculated with a
recently developed density-matrix correlation-energy functional applied to a
generalized Anderson Hamiltonian, consisting of tight-binding one-electron
terms parametrizing hydrogenated amorphous silicon plus a local interaction
term. The energy level splittings approach an asymptotic value for large values
of the electron-interaction parameter U, and for physically relevant values of
U are in the range 0.3-0.5 eV. The electron spin is highly localized on the
central orbital of the dangling bond while the charge is spread over a larger
region surrounding the dangling bond site. These results are consistent with
known experimental data and previous density-functional calculations. The spin
fluctuations are quite different from those obtained with unrestricted
Hartree-Fock theory.Comment: 6 pages, 6 figures, 1 tabl
Bandgap Change of Carbon Nanotubes: Effect of Small Tensile and Torsional Strain
We use a simple picture based on the electron approximation to study
the bandgap variation of carbon nanotubes with uniaxial and torsional strain.
We find (i) that the magnitude of slope of bandgap versus strain has an almost
universal behaviour that depends on the chiral angle, (ii) that the sign of
slope depends on the value of and (iii) a novel change in sign
of the slope of bandgap versus uniaxial strain arising from a change in the
value of the quantum number corresponding to the minimum bandgap. Four orbital
calculations are also presented to show that the orbital results are
valid.Comment: Revised. Method explained in detai
Phytochrome A Regulates Carbon Flux in Dark Grown Tomato Seedlings
Phytochromes comprise a small family of photoreceptors with which plants gather environmental information that they use to make developmental decisions, from germination to photomorphogenesis to fruit development. Most phytochromes are activated by red light and de-activated by far-red light, but phytochrome A (phyA) is responsive to both and plays an important role during the well-studied transition of seedlings from dark to light growth. The role of phytochromes during skotomorphogenesis (dark development) prior to reaching light, however, has received considerably less attention although previous studies have suggested that phytochrome must play a role even in the dark. We profiled proteomic and transcriptomic seedling responses in tomato during the transition from dark to light growth and found that phyA participates in the regulation of carbon flux through major primary metabolic pathways, such as glycolysis, beta-oxidation, and the tricarboxylic acid (TCA) cycle. Additionally, phyA is involved in the attenuation of root growth soon after reaching light, possibly via control of sucrose allocation throughout the seedling by fine-tuning the expression levels of several sucrose transporters of the SWEET gene family even before the seedling reaches the light. Presumably, by participating in the control of major metabolic pathways, phyA sets the stage for photomorphogenesis for the dark grown seedling in anticipation of light
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