707 research outputs found
Local current distribution at large quantum dots (QDs): a self-consistent screening model
We report the implementation of the self-consistent Thomas-Fermi screening
theory, together with the local Ohm's law to a quantum dot system in order to
obtain local current distribution within the dot and at the leads. We consider
a large dot (size
nm) defined by split gates, and coupled to the leads. Numerical
calculations show that the non-dissipative current is confined to the
incompressible strips. Due to the non-linear screening properties of the 2DES
at low temperatures, this distribution is highly sensitive to external magnetic
field. Our findings support the phenomenological models provided by the
experimental studies so far, where the formation of the (direct) edge channels
dominate the transport.Comment: 6 Pages, 2 Figure
Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces
We present a density-functional theory study addressing the on-surface
adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit
(111) steps and (100) terraces of increasing width. We find the binding to be
predominantly governed by the local coordination at the adsorption site. This
leads to very similar bonding properties at the threefold step sites of all
three vicinal surfaces, while the binding at the central fourfold hollow site
in the four atomic row terrace of Pd(117) is already very little disturbed by
the presence of the neighboring steps.Comment: 9 pages including 4 figures; related publications can be found at
http://www.fhi-berlin.mpg.de/th/th.htm
Change of the work function of platinum electrodes induced by halide adsorption
The properties of a halogen-covered platinum(111) surface have been studied by using density functional theory (DFT), because halides are often present at electrochemical electrode/electrolyte interfaces. We focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine. For electronegative adsorbates, an adsorption-induced increase of the work function is usually expected, yet we find a decrease of the work function for Cl, Br and I, which is most prominent at a coverage of approximately 0.25 ML. This coverage-dependent behavior can be explained by assuming a combination of charge transfer and polarization effects on the adsorbate layer. The results are contrasted to the adsorption of fluorine on calcium, a system in which a decrease in the work function is also observed despite a large charge transfer to the halogen adatom
Bacteremia and Antimicrobial Drug Resistance over Time, Ghana
Bacterial distribution and antimicrobial drug resistance were monitored in patients with bacterial bloodstream infections in rural hospitals in Ghana. In 2001–2002 and in 2009, Salmonella enterica serovar Typhi was the most prevalent pathogen. Although most S. enterica serovar Typhi isolates were chloramphenicol resistant, all isolates tested were susceptible to ciprofloxacin
A Combined XPS and Computational Study of the Chemical Reduction of BMP‐TFSI by Lithium
Employing density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS), we identify products of the reaction of the ionic liquid N,N-butylmethylpyrrolidinum bis(trifluoromethylsulfonyl)imide (BMP-TFSI) with lithium in order to model the initial chemical processes contributing to the formation of the solid electrolyte interphase in batteries. Besides lithium oxide, sulfide, carbide and fluoride, we find lithium cyanide or cyanamide as possible, thermodynamically stable product in the Li-poor regime, whilst LiN is the stable product in the Li-rich regime. The thermodynamically controlled reaction products as well as larger fragments of TFSI persisting due to kinetic barriers could be identified by a comparison of experimentally and computationally determined core level binding energies
Temperature-dependent rate coefficients for the reactions of the hydroxyl radical with the atmospheric biogenics isoprene, alpha-pinene and delta-3-carene
Pulsed laser methods for OH generation and detection were used to study atmospheric degradation reactions for three important biogenic gases: OHCisoprene (Reaction R1), OH+α-pinene (Reaction R2) and OH+Δ- 3-carene (Reaction R3). Gas-phase rate coefficients were characterized by non-Arrhenius kinetics for all three reactions. For (R1), k1 (241-356 K)= (1:93±0:08)× 10-11 exp{(466±12)/T} cm3 molecule-1 s-1 was determined, with a room temperature value of k1 (297 K)= (9:3± 0:4)×10-11 cm3 molecule-1 s-1, independent of bath-gas pressure (5-200 Torr) and composition (MDN2 or air). Accuracy and precision were enhanced by online optical monitoring of isoprene, with absolute concentrations obtained via an absorption cross section, αisoprene = (1:28±0:06)× 10-17 cm2 molecule-1 at λ = 184:95 nm, determined in this work. These results indicate that significant discrepancies between previous absolute and relative-rate determinations of k1 result in part from σ values used to derive the isoprene concentration in high-precision absolute determinations. Similar methods were used to determine rate coefficients (in 10-11 cm3 molecule-1 s-1/ for (R2)-(R3): k2 (238-357 K)= (1:83±0:04) ×exp{(330±6)/T } and k3 (235-357 K)= (2:48±0:14) ×exp{(357±17)/T }. This is the first temperature-dependent dataset for (R3) and enables the calculation of reliable atmospheric lifetimes with respect to OH removal for e.g. boreal forest springtime conditions. Room temperature values of k2 (296 K)= (5:4±0:2) ×10-11 cm3 molecule-1 s-1 and k3 (297 K)= (8:1±0:3)×10-11 cm3 molecule-1 s-1 were independent of bathgas pressure (7-200 Torr, N2 or air) and in good agreement with previously reported values. In the course of this work, 184.95 nm absorption cross sections were determined: σ = (1:54±0:08) ×10-17 cm2 molecule-1 for α-pinene and (2:40±0:12)×10-17 cm2 molecule-1 for 1-3-carene
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