Electronic properties of Ag- and CrO 3-filled single-wall carbon nanotubes

Abstract

The structural and electronic charge distributions of single-wall carbon nanotubes (SWNTs) chemically modified with Ag and CrO 3 were investigated by ab initio methods. Using first-principles spin-polarized calculations, we studied the structural and electronic behavior of Ag atoms and CrO 3 molecules interacting with an (8, 0) semiconducting SWNT. We have found that the Ag atom behaves as an electron donor and the CrO 3 as an electron acceptor in the presence of the SWNT. Resonance Raman experiments performed on Ag and CrO 3-adsorbed SWNTs confirm the donor and acceptor behavior, respectively.