Energetics and electronic structure of semiconducting single-walled carbon nanotubes adsorbed on metal surfaces

Abstract

We investigated the electronic structure of semiconducting single-walled carbon nanotubes (CNTs) adsorbed on the (111) surfaces of Au, Ag, Pt, and Pd and on the (0001) surfaces of Mg by first-principles calculations. Our calculations show that the electronic structure of the CNTs adsorbed on the metal surfaces strongly depends on the metal species. We found that on Pd surfaces, the characteristic one-dimensional electronic structure of the CNTs is totally disrupted by the strong hybridization between the π state of the CNTs and the d state of the Pd surfaces. In sharp contrast, on the Au surfaces, the CNTs retain the one-dimensional properties of their electronic structure. The distribution of the total valence charge of the CNTs on the Pd surfaces also shows a strong covalent nature between the CNTs and the surfaces. Our calculations show the importance of metal electrodes in designing CNT electronic devices. © 2011 American Physical Society.