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ARC DISCHARGE AND LASER ABLATION SYNTHESIS OF SINGLEWALLED CARBON NANOTUBES Read chapter Read first chapter

2006 | OriginalPaper | Chapter

FIRST-PRINCIPLES AND MOLECULAR DYNAMICS SIMULATIONS OF METHANE ADSORPTION ON GRAPHENE

Authors : EVGENIYA DAYKOVA, STOYAN PISOV, ANA PROYKOVA

Published in: Carbon Nanotubes

Publisher: Springer Netherlands

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First-principle real-space calculations within a time-dependent local density approximation show fluctuating charge distribution in a methane molecule physisorbed on a finite-size graphene sheet, which in turn bends forming a concave surface under multipole-multipole interaction and the carbon network vibrates in a complex way: a metastable physisorbed state occurs.

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previous chapter MOLECULAR DYNAMICS SIMULATION OF GAS ADSORPTION AND ABSORPTION IN NANOTUBES
next chapter EFFECT OF SOLVENT AND DISPERSANT ON THE BUNDLE DISSOCIATION OF SINGLE-WALLED CARBON NANOTUBES
Metadata
Title
FIRST-PRINCIPLES AND MOLECULAR DYNAMICS SIMULATIONS OF METHANE ADSORPTION ON GRAPHENE
Authors
EVGENIYA DAYKOVA
STOYAN PISOV
ANA PROYKOVA
Copyright Year
2006
Publisher
Springer Netherlands
Book
Carbon Nanotubes

Print ISBN: 978-1-4020-4572-1

Electronic ISBN: 978-1-4020-4574-5

Copyright Year: 2006

DOI
https://doi.org/10.1007/1-4020-4574-3_32

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