Title

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

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.

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