Papers by Giorgia Brancolini
The Journal of Physical Chemistry C, 2014
We have investigated the role of molecular bridges in determining the electronic structure and tr... more We have investigated the role of molecular bridges in determining the electronic structure and transfer rates at interfaces in which natural or expanded guanine is attached through a thiol bond to a Au(111) surface as a model for charge injection at the DNA@Au interface. Our study is based on van der Waals-corrected ab initio density functional theory calculations. We have considered two linkers with different length and chemistry. We find that the shorter linker allows for a larger electronic coupling between the metal and the guanine, with a modulation of 3 orders of magnitude. The aromatic size expansion of guanine further enhances the electronic coupling by a factor of 2. Our findings demonstrate that even in the case of potentially through-bond charge transfer, the donor−acceptor distance regulates the electronic coupling. Furthermore, we establish a procedure for computing the donor−acceptor coupling between delocalized metal states and localized molecular states.
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Papers by Giorgia Brancolini