News
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July 2016. Postdoc position available! A postdoc position is available in the group. Candidates should have experience with first-principles simulations. Preference will be given to candidates with expertise in (Tran)SIESTA codes and FORTRAN programming. Informal inquiries are welcome.
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July 2016. Our paper on the local contributions to IETS is out! Here we completely characterize the different contributions to the inelastic spectrum of a representative molecular junction. These contributions encode information on both the vibrational modes and the electronic structure and thus go beyond the usual figures of the modes. Since we use a local orbital basis, we can determine the spatial origin of all contributions to the vibrational modes, mapping the origin of the inelastic signal. We thereby provide, across all vibrational modes, a quantitative relation between the degree of symmetry of each mode, its inelastic signal, and the locality of selection rules. Publications
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July 2016. Giuseppe starts his Marie Skłodowska-Curie fellowship! In this project we will study current-induced vibrational heating and cooling of molecular junctions. The interaction of vibrational degrees of freedom with the tunneling electrons can result in the heating and, under certain circumstances, even cooling of the junction, and the endless number of chemical structures opens many possibilities to tune and control these processes. To study the electronic structure and the inelastic processes associated to the emission and absorption of molecular vibrations, we will carry out first-principles simulations based on DFT. We look forward to a fruitful fellowship!
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March 2016. Welcome Martin! In addition to his experimental work on nanoprobes in the group of Antonín Fejfar, we are happy Martin is interested in carrying out ab-initio simulations. He will calculate the interface properties of carboranes at metal surfaces. Group
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Feb. 2016. Our paper on tip-induced gating of carbene-based junctions is out! We calculate the transport properties of N-heterocyclic carbene-based (NHC) molecules on gold and see a strong very dependence of the LUMO position on the atomistic details of the tip. Depending on whether the tips have tetrameric, pyramidal, chain-like or adatom terminations, the position of the LUMO shifts by almost ~0.8 eV. We explain these changes through an analysis of the electron density difference. Since transport is LUMO-derived, the calculated transmission at the Fermi level changes by a factor 8× and the tip is effectively gating the carbene-based circuit. Publications
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Feb. 2016. Welcome Narendra! Narendra joins the group. He will work on using and developing DFT-based methods to calculate conductance single in molecular junctions. Group