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The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant(More)
The adsorption of organic molecules on a metal surface tends to change the molecular properties via electronic interactions , turning sharp electronic states into short-lived resonances. This may be detrimental to the functional properties the molecule exhibits in solution or in the gas phase. A number of approaches for tuning the moleculeÀsubstrate(More)
The continued advancement of science depends on shared and reproducible data. In the field of computational materials science and rational materials design this entails the construction of large open databases of materials properties. To this end, an Application Program Interface (API) following REST principles is introduced for the AFLOWLIB.org materials(More)
Metallic glasses attract considerable interest due to their unique combination of superb properties and processability. Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Here, we propose a descriptor based on the heuristics that structural and energetic 'confusion' obstructs crystalline(More)
Keywords: High-throughput Materials genomics AFLOWLIB VASP a b s t r a c t The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and(More)
Novel surface coordination nanostructures based on cyanosexiphenyl molecules are assembled on a gold surface and investigated by scanning tunneling microscopy and density functional theory. Their formation can be tuned by varying the surface temperature during deposition. Diffusing gold adatoms act as coordination centers for the cyano groups present on one(More)
The quantum dynamics of electrons in bulk states is investigated by scanning tunneling microscopy and spectroscopy on a Ag(100) surface. By measuring conductance maps above a threshold voltage, we observe standing waves at step edges and defects. We interpret these to originate from electrons in a bulk band edge at the point. From the spatially decaying(More)
A single molecule composed of three linked moieties can function as an amplifier of electrical current, when certain conditions are met by the molecular orbitals of the three component parts. This device should exhibit power gain at appropriate voltages. In this work, we will explain a plausible mechanism by which this device should work, and present its(More)
The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally and theoretically. Repeated switching of a PTCDA molecule between two conductance states is studied by low-temperature scanning tunneling microscopy for the first time and is found(More)
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