373 research outputs found
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
Density-functional-based predictions of Raman and IR spectra for small Si clusters
We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared (IR) intensities for all of the vibrational modes of several clusters (SiN with N=3-8, 10, 13, 20, and 21) using the local density approximation (LDA). For the smaller clusters (N=3-8) our results are in good agreement with previous quantum-chemical calculations and experimental measurements, establishing that LDA-based IR and Raman data can be used in conjunction with measured spectra to determine the structure of clusters observed in experiment. To illustrate the potential of the method for larger clusters, we present calculated IR and Raman data for two low-energy isomers of Si10 and for the lowest-energy structure of Si13 found to date. For the static response, we compare our calculated polarizabilities for N=10, 13, 20, and 21 to recent experimental measurements. The calculated results are in rough agreement with experiment, but show less variation with cluster size than the measurements. Taken together, our results show that LDA calculations can offer a powerful means for establishing the structures of experimentally fabricated clusters and nanoscale systems
The strain energy and Young's Moduli of single-wall Carbon nanotubules calculated from the electronic energy-band theory
The strain energies in straight and bent single-walled carbon nanotubes
(SWNTs) are calculated by taking account of the total energy of all the
occupied band electrons. The obtained results are in good agreement with
previous theoretical studies and experimental observations. The Young's modulus
and the effective wall thickness of SWNT are obtained from the bending strain
energies of SWNTs with various cross-sectional radii. The repulsion potential
between ions contributes the main part of the Young's modulus of SWNT.
The wall thickness of SWNT comes completely from the overlap of electronic
orbits, and is approximately of the extension of
orbit of carbon atom. Both the Young's modulus and the wall thickness
are independent of the radius and the helicity of SWNT, and insensitive to the
fitting parameters.
The results show that continuum elasticity theory can serve well to describe
the mechanical properties of SWNTs.Comment: 12 pages, 2 figure
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
Surface reconstruction induced geometries of Si clusters
We discuss a generalization of the surface reconstruction arguments for the
structure of intermediate size Si clusters, which leads to model geometries for
the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61
(two isomers). The common feature in all these models is a structure that
closely resembles the most stable reconstruction of Si surfaces, surrounding a
core of bulk-like tetrahedrally bonded atoms. We investigate the energetics and
the electronic structure of these models through first-principles density
functional theory calculations. These models may be useful in understanding
experimental results on the reactivity of Si clusters and their shape as
inferred from mobility measurements.Comment: 9 figures (available from the author upon request) Submitted to Phys.
Rev.
Ab initio molecular dynamics using density based energy functionals: application to ground state geometries of some small clusters
The ground state geometries of some small clusters have been obtained via ab
initio molecular dynamical simulations by employing density based energy
functionals. The approximate kinetic energy functionals that have been employed
are the standard Thomas-Fermi along with the Weizsacker correction
and a combination . It is shown that the functional
involving gives superior charge densities and bondlengths over the
standard functional. Apart from dimers and trimers of Na, Mg, Al, Li, Si,
equilibrium geometries for and clusters have also
been reported. For all the clusters investigated, the method yields the ground
state geometries with the correct symmetries with bondlengths within 5\% when
compared with the corresponding results obtained via full orbital based
Kohn-Sham method. The method is fast and a promising one to study the ground
state geometries of large clusters.Comment: 15 pages, 3 PS figure
Persistent currents in carbon nanotubes based rings
Persistent currents in rings constructed from carbon nanotubes are
investigated theoretically. After studying the contribution of finite
temperature or quenched disorder on covalent rings, the complexity due to the
bundle packing is addressed. The case of interacting nanotori and
self-interacting coiled nanotubes are analyzed in details in relation with
experiments.Comment: 7 sections, 9 figure
Inhibition of the tyrosine phosphatase SHP-2 suppresses angiogenesis in vitro and in vivo
Endothelial cell survival is indispensable to maintain endothelial integrity and initiate new vessel formation. We investigated the role of SHP-2 in endothelial cell survival and angiogenesis in vitro as well as in vivo. SHP-2 function in cultured human umbilical vein and human dermal microvascular endothelial cells was inhibited by either silencing the protein expression with antisense-oligodesoxynucleotides or treatment with a pharmacological inhibitor (PtpI IV). SHP-2 inhibition impaired capillary-like structure formation (p < 0.01; n = 8) in vitro as well as new vessel growth ex vivo (p < 0.05; n = 10) and in vivo in the chicken chorioallantoic membrane (p < 0.01, n = 4). Additionally, SHP-2 knock-down abrogated fibroblast growth factor 2 (FGF-2)-dependent endothelial proliferation measured by MTT reduction ( p ! 0.01; n = 12). The inhibitory effect of SHP-2 knock-down on vessel growth was mediated by increased endothelial apoptosis ( annexin V staining, p ! 0.05, n = 9), which was associated with reduced FGF-2-induced phosphorylation of phosphatidylinositol 3-kinase (PI3-K), Akt and extracellular regulated kinase 1/2 (ERK1/2) and involved diminished ERK1/2 phosphorylation after PI3-K inhibition (n=3). These results suggest that SHP-2 regulates endothelial cell survival through PI3-K-Akt and mitogen-activated protein kinase pathways thereby strongly affecting new vessel formation. Thus, SHP-2 exhibits a pivotal role in angiogenesis and may represent an interesting target for therapeutic approaches controlling vessel growth. Copyright (C) 2007 S. Karger AG, Basel
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