29 research outputs found
STM Simulation of Molecules on Ultrathin Insulating Overlayers Using Tight-Binding: Au-Pentacene on NaCl bilayer on Cu
We present a fast and efficient tight-binding (TB) method for simulating
scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin
insulating films. Due to the electronic decoupling of the molecule from the
metal surface caused by the presence of the insulating overlayer, the STM
images of the frontier molecular orbitals can be simulated using a very
efficient scheme, which also enables the analysis of phase shifts in the STM
current. Au-pentacene complex adsorbed on a NaCl bilayer on Cu substrate
provides an intricate model system, which has been previously studied both
experimentally and theoretically. Our calculations indicate that the
complicated shape of the molecular orbitals may cause multivalued constant
current surfaces -- leading to ambiguity of the STM image. The results obtained
using the TB method are found to be consistent with both DFT calculations and
experimental data.Comment: 19 pages, 5 figure
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Impact of new K Area geotechnical parameters on K Reactor restart response spectra
This report provides a description of a study performed to evaluate the impact of recently obtained soils parameters on the 105-K Reactor using Soil-Structure Interaction (SSI) analysis. This study includes: the frequency check of the reactor building based on the fixed base analysis; the modification of the computer model to reflect actual building properties and building frequencies; The live load impact on seismic analysis; The comparison of soil spectrum at elev. {minus}50 ft with 60% of RG1.60 curve; comparison of spectral results to the previous FREDA and SASSI results; and implications to the stack building analysis
Density functional calculation of the electronegativity and other related properties of atoms and ions of the principal groups of the periodic table
Lymphatic and Other Vascular Malformative/Overgrowth Disorders Are Caused by Somatic Mutations in PIK3CA
Molecular tumour pathology - and tumour genetic