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.

在目前的工作中，已经研究了联苯茂金属和双茂金属茂的电子传输性质，并且还研究了分子和电极之间的桥硫原子对电子传输性质的影响。通过几何优化，已获得了含硫或不含硫的联苯并茂和联苯并茂的最稳定结构。然后，已计算出平衡电导，透射光谱和I–V曲线。结果表明，S原子对联苯和双茂金属的IV曲线都有很强的影响，而当S原子作为该系统中的桥原子时，联苯的平衡电导明显增加。当分子和电极之间存在桥S原子时，双联茂金属和双茂金属均显示出开关效应。在没有桥S原子的情况下，联苯并茂缺乏电子传输性能，而联苯并茂显示出显着的负微分电阻行为。总体而言，此类研究为设计或制造新的分子装置提供了一些理论指导。