Abstract
We have calculated the characteristics of short chains of molecular cages between and leads with an ab initio formalism. The results indicate that a linear chain of such molecules acts primarily as metallic nanowires. The transmission, however, depends sensitively both on the orientation and distance between the individual molecules. Transport through the molecular chains is accompanied by a significant amount of charge transfer, which remains localized at the electrode/molecular interface.
- Received 5 July 2001
DOI:https://doi.org/10.1103/PhysRevB.65.041401
©2001 American Physical Society