One of the great challenges in molecular electronics is the development of robust molecular devices, such as diodes, transistors, switches, etc., whose properties are undoubtedly related to their specific chemical structures. In order for such devices to find the wider range of application, they should be transferable, meaning that the device function should be preserved when the molecular device is installed in different chemical environments. In this work, the rectification properties of N-phenylbenzamide (NPBA) backbone are computationally studied while changing the nature of the interaction between the backbone and the gold electrodes. For this purpose, different chemical groups are used as the anchoring groups to attach the backbone to the gold electrodes. We found that the rectification ability of the NPBA backbone is preserved with the different anchoring groups tested, and is always directly related to the energetic position of the frontier orbitals of the junction. However, the magnitude of molecular rectification is strongly correlated to the electronic coupling strength of the NPBA-electrode connection, and can be tuned with symmetrical attachments on both ends of the backbone. The computational results are supported by experimental measurements via scanning tunneling microscopy based break-junction (STM-BJ) technique.

Controlling molecular rectification via symmetrical molecule-electrode coupling

250th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.