Porphyrin is a cyclic organic compound that is important for use in a range of photovoltaic and energy harvesting applications. Single-molecule junction conductance measurements provide insights into the energy and charge-transfer processes in the molecule that are key to optimizing the performance of these devices. However, accurately calculating these conductances to better understand these systems has proved problematic. Using a correction to standard density functional theory for these systems, researchers have now demonstrated qualitatively and quantitatively correct solutions for the first time, enabling predictive modelling of complex molecular junctions…..
http://nanotechweb.org/cws/article/tech/58292
