Abstract
We present a van der Waals density functional study of a negatively charged C on a Au(111) surface to investigate the nanomechanical motion in a single-molecular transistor [Park et al., Nature 407, 57 (2000)]. We found that the position of C is shifted away from the electrode surface when C is negatively charged because of the larger contribution from the Pauli repulsion between C and substrate than that from the attractive interaction with the image charge induced in the substrate. Implication to the Franck-Condon blockade is also discussed.
- Received 27 January 2012
DOI:https://doi.org/10.1103/PhysRevB.85.121401
©2012 American Physical Society