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    Fermi level alignment in single molecule junctions and its dependence on interface structure

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    The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface structure of the junction, it can vary the electron transparency of a gold/molecule/gold junction by at least one order of magnitude. In this article we will discuss how Fermi level alignment is related to surface structure and bonding configuration on the basis of density functional theory calculations for bipyridine and biphenyl dithiolate between gold leads. We will also relate our findings to quantum-chemical concepts such as electronegativity.Comment: 5 pages, 2 figures, presented at the ICN+T 2006 conferenc

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    Applications of the Covariant Spectator Theory

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    In this talk I provide a short overview of applications of the so-called Covariant Spectator Theory to two- and three-nucleon systems. It is a quasi-potential formalism based on relativistic quantum field theory, and can be derived from a reorganization of the complete Bethe-Salpeter series. In this framework, we con- structed two one-boson-exchange models, called WJC-1 and WJC-2, for the neutron-proton interaction that fit the 2007 world data base, containing several thousands of neutron-proton scattering data below 350 MeV, with a χ2/Ndata close to 1. The close fit to the observables implies that the phase shifts derived from these models can be interpreted as new phase-shift analyses, which can be used also in nonrelativistic frameworks. Both models have a considerably smaller number of adjustable parameters than are present in realistic nonrel- ativistic potentials, which shows that the inclusion of relativity actually helps to achieve a realistic description of the interaction between nucleons. This became also evident in calculations of the three-nucleon bound state, where the correct binding energy is obtained without additional irreducible three-body forces which are needed in nonrelativistic calculations. In addition, calculations of the electromagnetic form factors of helium- 3 and of the triton in complete impulse approximation also give very reasonable results, demonstrating the Covariant Spectator Theory’s ability to describe the structure of the three-nucleon bound states realistically
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