Charge transport along proton wires.
Using density functional theory we look at the quantum mechanics of charge transport along water wires both with free ends and donor/acceptor terminated. With the intermediate geometries in the DFT iterations we can follow the charge transfer mechanism and also construct the energy landscape explicitly. It shows activation barriers when a proton is transferred from one water molecule to the next. This, together with snapshots of intermediate geometries, leads to a justification and further elucidation of the Grotthuss mechanism and the Bjerrum effect. The charge transfer times and the conductivity of the proton wire are obtained in agreement with experimental results.
Department of Physics and Atmospheric Science, Dalhousie University, Halifax, NS, B3H 3J5, Canada, mkarahka@dal.ca.
Markus Leopold
ML
Karahka
Hans Jürgen
HJ
Kreuzer
D008956:Models, Chemical; D011522:Protons; D014867:Water / Q000737:chemistry*
D011522:Protons; D014867:Water