The progressive miniaturization of integrated circuits makes electronic elements increasingly approaching the atomic limit. However, near this limit the quantum properties of electrons become critical and silicon-based elements stop working.
One of the alternatives for the manufacturing of electronic components with few atoms is based on the use of molecules. This approach presents numerous advantages since molecules can be easily and economically produced, dissipate low energy and can be grown in three dimensions. However, most of the molecules have a serious drawback for their application in electronic components: its electrical conductance is very low and decreases exponentially with distance. To solve this problem it is necessary to determine the transport properties of the molecules i.e. how the current flowing through them changes depending on factors such as voltage, the contact configuration with the electrodes, the shape and molecule composition etc.
These properties are being intensively studied by many experimental groups using techniques such as scanning tunneling microscopy. Other teams such as the Modelling and Simulation group of CINN perform theoretical simulations for validating the latest experiments and predict new experiments. These simulations allow to obtain the transport properties in systems with hundreds of atoms and provide a key tool for the understanding of the processes involved in the electronic conductance in molecules and other nanoscale devices.