Interaction of DNA Bases with Gold Substrates
DOI:
https://doi.org/10.13052/same2245-4551.112Keywords:
DNA/Au interfaces, Density Functional Theory, Van der Waals, DNA modifications, electronic hybridization.Abstract
The interaction of molecules with inorganic substrates is a crucial issue for
applications in molecular electronics. It influences important factors such
as the immobilization efficiency and the charge injection through the inter-
face. Moreover, mechanical aspects connected to the unfolding of biological
molecules are important.
We hereby present recent efforts in our group to tackle these problems,
based on density functional theory calculations. In particular, we discuss
our results on the adsorption of cytosine on Au(111) and on the interaction
of guanine, in its natural and size-expanded forms, with small Au clusters.
We find that cytosine binds to the Au(111) surface with a mechanism that
involves charge sharing, intermediate between chemisorption and physisorp-
tion. The investigation of small complexes between guanine and gold clusters
reveals the formation of hydrogen bonds: these configurations with unusual
bonds are relevant at the corners of nanoparticles, while they can probably be
neglected when DNA binds on flat extended metal surfaces.
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