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Stabilization Mechanisms in Multiwalled Peapods

Published online by Cambridge University Press:  01 February 2011

Roberto Scipioni ,
Atsushi Oshiyama  and
Takahisa Ohno
Roberto Scipioni
Affiliation:
scipioni.roberto@nims.go.jp, ICYS, NIMS, Japan, ICYS, NIMS, Japan, Namiki 1-1,, Tsukuba, MD, 305-0044, Japan
Atsushi Oshiyama
Affiliation:
oshiyama@comas.frsc.tsukuba.ac.jp, University of Tokyo, Applied Physics, Tokyo, N/A, Japan
Takahisa Ohno
Affiliation:
OHNO.Takahisa@nims.go.jp, National Institute for Materials Science, Computational Materials Science, Tsukuba, N/A, Japan
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Abstract

We discuss the energetics of Double walled Carbon nanotubes (DWCNT) peapods as compared to their single walled (SWNCNT) counterparts. We show that filling DWCNT with C60 fullerenes is energetically more favourable than SWNTs. Essentially two mechanisms are responsible for this phenomenon: 1] the interalyer state between the tubes which acts as repository of charge, 2] The Van der Waals interactions with the outer tubes. We discuss in some details the first effect using pseudopotential DFT, LDA first principles simulations for the two peapods C60@(15,0) and C60@(15,0)-(24,0)

Keywords

nanostructureself-assemblysimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1057: Symposium II – Nanotubes and Related Nanostructures , 2007 , 1057-II10-45
Copyright
Copyright © Materials Research Society 2008

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References

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