Abstract
We present first-principles studies on the transport properties of small silicon and aluminium clusters: Al2, Si2, Al4 and AlSi sandwiched between two Al (100) electrodes. The variation of the equilibrium conductance as a function of contact distance for these two-probe systems is probed. Our results show that the transport properties are dependent on both the specific nanostructure and the separation distance between the central molecule and the electrodes. For equilibrium transport properties, the clusters with the similar structure show similar transmission spectra at large distances, the small difference can be explained by the electron filling. For current-voltage characteristics, all the clusters show the metallic behaviour at lower bias, however very different non-linear behaviour can be observed at higher bias. For AlSi and Al2, when the distance between the central cluster and the electrodes is 3.5 Å, large negative differential resistance (NDR) can be found in the bias range 0.8 V∼1.4 V.