The binding details of a 2-(methylthio)thiophene/furan anchor anchored to the Au electrode in the formed molecular junction

Abstract

Although attaching a methylthio (–SMe) group to the ortho-position of thiophene/furan to produce a new linker motif has been employed for extending the variety of molecular conductance measurements, the atomic-scale details of the attachment to electrodes remain obscure, which is not conducive to precisely interpreting the transport mechanism of a molecule terminated by such anchors. To address this issue accordingly, we combined experimental conductance investigations and theoretical molecular simulations, which demonstrates that not only thiophene but also furan benefit from –SMe providing additional binding strength and they are both upgraded as bidentate anchors, as evidenced by the increased junction formation probability and the enhanced electrical properties of the molecule modified with –SMe. This work thus provides a clear insight into the binding of 2-(methylthio)thiophene/furan to the Au electrodes, paving the way for their further applications in molecular electronics.