Bipolar Conductance Switching of Single Anthradithiophene Molecules
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We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...
Using a density-functional approach, we investigate the reactivity of supported metal nanoclusters. We focus on the sequential adsorption of N-2 molecules on a Fe nanocluster supported by an MgO substrate. For an increasing number of N atoms preadsorbed on ...
Electron transport through metal-molecule contacts greatly affects the operation and performance of electronic devices based on organic semiconductors(1-4) and is at the heart of molecular electronics exploiting single-molecule junctions(5-8). Much of our ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Organic light emitting devices (OLED) are among the most promising future technologies for the manufacture of flat and inexpensive displays. Although OLEDs provide already much higher brightness as compared to liquid crystals devices (LCD), they have a maj ...
This thesis presents the first experimental results of a scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) investigation of rubrene at the supramolecular, molecular and submolecular level. Based on its semiconducting and fluores ...
Phenyl-imidazole-based ligands with various substitution patterns have been used as the main ligand for heteroleptic bis-cyclometalated Iridium complexes. Two series of complexes have been prepared and their photophysical and electrochemical properties wer ...
Schottky-barrier formation for Al on GaAs(110) was analyzed theoretically and with the aid of synchrotron-radiation photoemission experiments as a function of the metal coverage. For various Al-overlayer thicknesses we calculated the most stable geometries ...