Change search
ReferencesLink to record
Permanent link

Direct link
Studies of bromine modified single-walled carbon nanotubes using photoelectron spectroscopy and density-functional theory
Show others and affiliations
2006 (English)In: Radiation Physics and Chemistry, ISSN 0969-806X, Vol. 75, no 11, 1939-1942 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
nanotubes, density-functional theory, bundles
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-16141DOI: 10.1016/j.radphyschem.2005.07.064ISI: 000242185600096ScopusID: 2-s2.0-33750159393OAI: diva2:334183
QC 20100525 QC 20110929. Conference: 20th International Conference on X-Ray and Inner-Shell Processes. Univ Melbourne, Melbourne, AUSTRALIA. JUL 04-08, 2005Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-09-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Luo, Yi
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
Radiation Physics and Chemistry
Atom and Molecular Physics and Optics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 19 hits
ReferencesLink to record
Permanent link

Direct link