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Phonon Dispersions of a Single-Wall (8,0) Carbon Nanotube: Effects of the Rotational Acoustic Sum Rule and of Surface Attachment

Published online by Cambridge University Press:  01 February 2011

Nicolas Mounet  and
Nicola Marzari
Nicolas Mounet
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
Nicola Marzari
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.
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Abstract

The lattice dynamics of single-walled carbon nanotubes (SWCNT) is studied from first-principles using density-functional perturbation theory (DFPT) at the GGA-PBE level. The phonon dispersions of a pristine, infinite zigzag (8,0) SWCNT are obtained and the effect of applying the rotational acoustic sum rule on vibrational properties is discussed. Finally we study the effects of covalent functionalizations on the SWCNT phonon frequencies by selectively increasing the effective mass of the carbon atoms that would link to the functional groups.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 858: Symposium HH – Functional Carbon Nanotubes , 2004 , HH3.34
Copyright
Copyright © Materials Research Society 2005

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References

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