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On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes

Published online by Cambridge University Press:  17 April 2012

S. B. Legoas ,
R. P. B. dos Santos ,
K. S. Troche ,
V. R. Coluci  and
Douglas S. Galvao
S. B. Legoas
Affiliation:
Departamento de Física, CCT, Universidade Federal de Roraima, Boa Vista - RR, 69304-000, Brazil.
R. P. B. dos Santos
Affiliation:
Departamento de Física, Universidade Estadual de São Paulo, Rio Claro - SP, 13506-900, Brazil
K. S. Troche
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
V. R. Coluci
Affiliation:
Faculdade de Tecnologia, Universidade Estadual de Campinas, Limeira - SP, 13484-332, Brazil
Douglas S. Galvao
Affiliation:
Instituto de Física “Gleb Wataghin, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
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Abstract

We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation.

Keywords

simulationdiamondnanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1407: Symposium AA – Carbon Nanotubes, Graphene and Related Nanostructures , 2012 , mrsf11-1407-aa05-69
Copyright
Copyright © Materials Research Society 2012

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