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Article
Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes
J. Phys. Chem.
  • Tapas Kar
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
1-1-2012
DOI
10.1021/jp3089947
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.
Citation Information
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