Influence of Anchors on the Quantum Transport Through Benzene Based Molecular Wire

摘要

In order to uplift the field of molecular electronics, it is important to modify the transport properties of molecular junctions. To do so, the molecular structures have to modify in the chemistry lab which is today's key challenge. In the present contribution, we scrutinise the quantumtransport characteristics of benzene molecular wire sandwiched between two gold electrodes with the dissimilar anchor elements obligating altered masses. The molecular wire consists of two benzene rings anchored by three transition metals like manganese, technetium and rhenium and finallycompared those results with the thiol end group device. This is realised by employing First-Principle Density Function Theory in combination with Green's Function approach. The quantum characteristics like HOMO-LUMO gap, Electron density, transmission spectra, current and conductance are evaluatedwhich justifies the performance of two-molecules connected with gold electrode with different anchoring atoms. We confirm that the electronic properties of a molecular system are largely affected by the anchoring groups utilised in the molecular system. We concluded among the four anchoringatoms, technetium is the most suitable anchor element with the organic molecule ensuring strongest chemical bonding. In spite of higher atomic mass than sulphur and manganese, it endorses highest current and conductance followed by other three anchor elements i.e., manganese, sulphur and finallyrhenium. The aim of this article is to choose optimal anchoring element to expose it into the application of benzene rings towards organic electronic device applications.