Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory
2006 (English)In: Radiation Physics and Chemistry, ISSN 0969-806X, Vol. 75, no 11, 1939-1942 p.Article in journal (Refereed) Published
Many applications based on single-walled carbon nanotubes (SWNTs) require chemical modification of carbon nanotube to optimize the functionalities of the device. In this contribution we discuss the properties of SWNTs immersed in a hydrobromic acid (HBr) solution. Changes of atomic and electronic structures of bromine modified SWNTs were investigated using photoelectron spectroscopy (PES). Spectra of SWNTs before and after immersion in the HBr solution exhibit different features. To understand the mechanism of interaction between SWNTs and bromine, we performed density-functional theory calculations to reveal the structural changes, adsorption energy and chemical bonding information of SWNTs interacting with bromine. In addition, based on the Gelius model, from the molecular orbitals (MOs), we calculated ultraviolet photoelectron spectra (UPS) of SWNTs with and without functionalizing and compared them with the experiment. The present study is a first step in the understanding of the functionalization mechanism of carbon nanotubes.
Place, publisher, year, edition, pages
2006. Vol. 75, no 11, 1939-1942 p.
nanotubes, density-functional theory, bundles
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:kth:diva-16141DOI: 10.1016/j.radphyschem.2005.07.064ISI: 000242185600096ScopusID: 2-s2.0-33750159393OAI: oai:DiVA.org:kth-16141DiVA: diva2:334183
QC 20100525 QC 20110929. Conference: 20th International Conference on X-Ray and Inner-Shell Processes. Univ Melbourne, Melbourne, AUSTRALIA. JUL 04-08, 20052010-08-052010-08-052011-09-29Bibliographically approved