Molecular Transport group


The Molecular Transport Group is led by Héctor Vázquez, whose J. E. Purkyně Fellowship came to an end in 2018. Last year, the group focused on the study of transport properties of molecular contacts using ab-initio methods. In cooperation with their colleagues from abroad, this group was the first to demonstrate molecular circuits connected to electrodes using anchoring groups formed by N-heterocyclic carbenes (fig. 1a) [1]. The group also made a prediction of the stability of a large class of molecular contacts depending on the applied voltage [2] based on theoretical calculations of the velocity of exchangeable energy changes between the electronic and vibrational degrees of freedom (fig. 1b).

a) A distribution map of a circuit for the study of electron transport via a molecule contacted with golden electrodes. b) The main heating and cooling  processes in a molecular circuit.