Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• electronic structure of these Pd atoms is considerably modified which is reflected in a reduced local density of states at the Fermi energy. At higher coverages, water can be arranged in a hexagonal ice-like bilayer structure in analogy to water on bulk metal surfaces, but with a much stronger binding which

• of the palladium monolayer with respect to bulk Pd [7][8]. For both the Mpy- and the ATP-SAM the density of states (DOS) of the Pd monolayer was found to be significantly reduced at the Fermi level with the maximum of the DOS shifted to about −1.8 eV below the Fermi energy. Two possible scenarios

• adsorption. In particular we will discuss the character of the palladium local density of states (LDOS) in the presence of water and compare the findings with experimental UPS spectra of the corresponding system. Results and Discussion Before addressing the water adsorption on the Au/Mpy/Pd junction, we will

Extended X-ray absorption fine structure of bimetallic nanoparticles

• Carolin Antoniak

Beilstein J. Nanotechnol. 2011, 2, 237–251, doi:10.3762/bjnano.2.28

• structure (XANES) The XANES includes information about the density of states (DOS) of the absorbing atoms. More precisely, the XANES is connected to the unoccupied electronic DOS of the excited atom in the presence of a core-hole. In this section, the description of the XANES by the standard one-electron

Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

• Thomas König,
• Georg H. Simon,
• Lars Heinke,
• Leonid Lichtenstein and
• Markus Heyde

Beilstein J. Nanotechnol. 2011, 2, 1–14, doi:10.3762/bjnano.2.1

• microscopic tip is within ±2 meV. All defect types analyzed show a characteristic fingerprint due to different charge states. The measurements based on NC-AFM are supported by complementary STS. For all defects the local density of states (LDOS) has been detected. The tunneling spectra measurements have been

On the reticular construction concept of covalent organic frameworks

• Binit Lukose,
• Agnieszka Kuc,
• Johannes Frenzel and
• Thomas Heine

Beilstein J. Nanotechnol. 2010, 1, 60–70, doi:10.3762/bjnano.1.8

• distances. Generally, AB, serrated and inclined stacked COFs have band gaps comparable to, or larger than, that of their AA stacked analogues. We have calculated the electronic total density of states (TDOS) and the individual atomic contributions (partial density of states, PDOS). The energy state

• electronic properties. We have studied each COF in high-symmetry AA and AB as well as low-symmetry inclined and serrated stacking forms. The optimized COF structures exhibit different interlayer separations and band gaps in different kinds of layer stackings; however, the density of states of a single layer

• second code, which can perform calculations using k-points, was used to calculate the electronic properties (band structure and density of states). Band gaps have been calculated as an additional stability indicator. While these quantities are typically strongly underestimated in standard LDA- and GGA