Self Organizing Carbon Structures: Tight Binding Molecular Dynamics Calculations

Self Organizing Carbon Structures: Tight Binding Molecular Dynamics Calculations

István László (Budapest University of Technology and Economics, Hungary), Ibolya Zsoldos (Széchenyi István University, Hungary) and Dávid Fülep (Széchenyi István University, Hungary)
Copyright: © 2017 |Pages: 13
DOI: 10.4018/978-1-5225-0492-4.ch002
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Abstract

Graphene is a two-dimensional building material for the zero-dimensional fullerenes and the one-dimensional nanotubes. Using mathematical constructions and identifying some atoms, these materials can be rolled up from appropriate patterns cut out from the hexagonal lattice of carbon atoms. The question arises if there is a realistic formation process behind this idealized construction. Although the first time the C60 and C70 fullerenes were produced by laser irradiated graphite, the fullerene formation theories are based on various fragments of carbon chains, and networks of pentagonal and hexagonal rings. The first successful results concerning fullerene formations in a priori molecular dynamics simulations based on a true quantum chemical potential was published twenty-one years after discovering the buckminsterfullerene. The greater application of fullerenes and nanotube faces the lack of selective growth and assembly processes. Here we review quantum chemical molecular dynamics calculations which selectively produce the buckminsterfullerene C60, the C70, the armchair and the zigzag nanotubes depending on the initial structure of patterns cut out from the graphene.
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Introduction

Self organization has a vast literature (Glansdorff & Prigogine, 1971; Feltz et al., 2006) containing several topics from physics, chemistry, and biology. It can be applied for producing supercapacitor electrodes (Kim et al. 2015) and sub-10 nm nanostructures (Otsuka et al., 2015). In the present chapter we shall focus on the formation of carbon nanostructures as fullerenes and nanotubes. Till now the formation of fullerenes and nanotubes is still a mystery. The most important procedures in which fullerenes can be produced are the laser evaporation (Kroto et al., 1985), and the arc deposition (Krätscmer et al., 1990). In all of the other experimental conditions it looked that the fullerenes and nanotubes were produced in some kind of self organizing way. Any traditional chemical synthesis was unsuccessful (Scott et al., 2002; Kabdulov et al., 2013). Many authors tried to produce the C60 fullerene in molecular dynamics calculations but most they could reach a cage like structure with many defects. They also were using some kind of artificial conditions. Ballone and Milani (Ballone & Milani, 1990) kept the carbon atoms on the surface of a sphere for T > 4000 K, Chelikowsky (Chelikowsky, 1991) removed and randomly replaced the energetically unfavourable atoms and Wang et al. (Wang et al., 1992) confined the carbon atoms into a sphere. Irle et al. (Irle et al., 2006) developed the “shrinking hot giant” road that leads to the formation of buckminsterfullerene C60, C70, and larger fullerenes. In the present chapter we present two kind of self organizing processes for the formation of carbon nanostructures. First we present our results obtained for C80 fullerene formation in molecular dynamics simulation at helium atmosphere. In the second part of our work we present our results where carbon nanostructures are formed from graphene patterns containing the code of the final structure. The usual routes to graphene are the top-down approaches (Geim & Novoselov, 2007) but there are successful bottom-up approaches as well (Cataldo et al., 2011).

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