Chemistry Reference
In-Depth Information
Chapter 2
Origami: Self Organizing Polyhexagonal Carbon
Structures for Formation of Fullerenes,
Nanotubes and Other Carbon Structures
István László and Ibolya Zsoldos
Abstract
The selective production of fullerenes and nanotubes is a challenging
problem. Molecular dynamics calculations can reveal the physical and chemical
properties of various carbon nanostructures and can help to devise the possible for-
mation pathways. In our previous publications we have presented various graphene
patterns which could transform in a self organising way into the desired structure. The
processes were realized in molecular dynamics simulations. In the present publica-
tion we review the molecular dynamics method used in our previous calculations and
give further graphene patterns for C
n
fullerenes from C
60
to C
100
. Also the possibility
of experimental realizations will be discussed.
2.1
Introduction
The idea of graphene origami emerged already nearly a decade before the famous
graphene paper was published in 2004 (Novoselov et al.
2004
). In 1995 Ebbesen
and Hiura published namely an article with the title: “Graphene in 3-Dimension:
toward graphite origami” (Ebbesen and Hiura
1995
). These authors suggested that
graphene could be folded up to a variety of shapes and cutting well-defined patters
can allow to design nanotubes with given diameters. Even earlier Kroto et al. wrote
in their “ C
60
:Buckminsterfullerene” paper (Kroto et al.
1985
): “Our rationalization
of these results is that in the laser vaporization, fragments are torn from the surface as
pieces of the planar graphite fused six-membered ring structure. We believe that the
distribution is fairly representative of the nascent distribution of larger ring fragments.
When these hot ring clusters are left in contact with high-density helium, the clusters
