Electronic transport properties of biberyllocene and bimagnesocene

Abstract

Abstract In the present work, the electronic transport properties of biberyllocene and bimagnesocene has been investigated and the influence of bridge sulfur atom between molecule and electrode on the electronic transport properties has also been explored. The most stable structures of biberyllocene and bimagnesocene with sulfur or not have been obtained through geometry optimization. Then, the equilibrium conductance, transmission spectra, and I–V curve have been calculated. It is shown that S atoms have strong effects on the I–V curves of both biberyllocene and bimagnesocene, whereas the equilibrium conductance of biberyllocene increases obviously when the S atoms serve as the bridge atoms in this system. Both biberyllocene and bimagnesocene demonstrate a switch effect when there are bridge S atoms between molecule and electrode. In the absence of bridge S atoms, biberyllocene lacks in electronic transmission properties whereas bimagnesocene demonstrates significant negative differential resistance behavior. Overall, such studies have provided some theoretical guide in designing or making new molecular devices.