Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes
Document Type
Article
Journal/Book Title
J. Phys. Chem.
Publication Date
1-1-2012
Volume
116
First Page
25401
Last Page
25406
Abstract
Calculations of the full structure and spectra of large nanotubes can be very demanding of computer resources. The advantages and limitations of the cost-effective same level different basis (SLDB) and selected normal modes (SNM) protocols are elucidated for carboxylated (4,4) armchair and (8,0) zigzag single-wall carbon nanotubes (SWNTs) with varying numbers of COOH groups on the tips of the tubes. While armchair-COOH tubes exhibit C═O stretching frequencies in the standard range of 1720–1760 cm–1, zigzag-COOH tubes display a surprising C═O band around 1660 cm–1 with much higher intensity, in addition to the higher-frequency C═O mode. This low-frequency C═O peak is very unusual for a standalone COOH group and is a fingerprint of zigzag tubes.
Recommended Citation
Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes Tapas Kar, Steve Scheiner, Ajit K. Roy J. Phys. Chem. C 2012 116 25401–25406
