The analysis, design, and simulation of molecular electronic devices using ab initio based methods: the negative differential resistance

Negative differential resistance (NDR) is a characteristics typical of atomistic systems most likely observed in small organic molecules having electronegative groups, which allow trapping electrons and thus changing the electrical characteristics of the molecule. Here we report high level calculations on small wires of gold atoms that shows the existence of NDR. The analysis of molecular electronic devices using ab initio based methods is presented.