Published online by Cambridge University Press: 01 February 2011
The I-V characteristics of small Sin clusters and short C20 chains between atomistic Al leads were calculated using a new ab initio transport code based on a nonequilibrium Greens function formalism. All of the Si diaplay metallic I-V characteristics with typical conductances ranging between tow and three (units Go = 2e2/h). The transport properties of these molecular devices may be understood in terms of both the bandstructure ofelectrodes, and the molecular levels of the clusters as modified by the lead environment. Turning to the short C20 chains, these behave as short C20 chains, these behave as short nanowires whose tranmission depends sensitively on the orientation and distance between the individual C20 molecules. Transport through the molecular chains is accompained by a significant amount of charge transfer, which however remains localized at the electrode/molecular interface.