Berlin 2012 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 45: Computational Materials Modelling VI - Thermal Conductivity and Transport
MM 45.5: Talk
Thursday, March 29, 2012, 11:15–11:30, TC 006
Transport properties of nanoconfined water — •Akinlolu Akande1, Ivan Rungger1,2, Clotilde Cucinotta1, Konstantinos Gkionis2, Udo Schwingenschlögl2, and Stefano Sanvito1 — 1School of Physics and CRANN, TCD Dublin, IRELAND — 2KAUST, Saudi Arabia
Understanding the electronic transport properties of nanoconfined systems under wetting conditions is essential for many applications, ranging from molecular nano-junctions to nano-electronics. Here we focus on the transport properties of water confined between a gold STM tip and a gold surface. We perform calculations for the molecular dynamics of the water and quantum transport simulations for a randomly selected set of time-snapshots. These are at the level of the non-equilibrium Green function method, as implemented in the SMEAGOL code. We calculate the dependence of the conductance in liquid water on the separation between the confining surfaces, and find good agreement with experimental findings.
Within the electron tunnelling regime we study the dependence of transport properties of the nanoconfined system on liquid water, also comparing it with the transport in vacuum. The dependence is explained further in terms of the complex band structure of water, which determines - together with the interface structure - the decay of the conductance with thickness. This study allows us to unravel the relationship between conductance and the microscopic structure of nanoconfined water and explores the possibility to detect the phase of a water sample by current measurements.