Abstract
The interaction of two organometallic -aryl complexes, cobaltocene and bis(benzene) chromium , with a series of semiconducting single-walled carbon nanotubes (SWNT) has been investigated using density-functional theory calculations. Dependence of the -SWNT interaction on the diameter and band structure of the nanotube was studied. We find that both cobaltocene and bis(benzene) chromium act as electron donors to form composites in which the extent of the charge transfer, and hence the binding energy, is modulated by the diameter and band structure of the nanotube. The relative influence of the ionization energy of the complexes and the electron attachment energy of the SWNT on the binding energy for these composites is described.
- Received 5 December 2006
DOI:https://doi.org/10.1103/PhysRevB.75.245441
©2007 American Physical Society