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Self Organizing Carbon Structures: Tight Binding Molecular Dynamics Calculations
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Author(s): 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
Source title:
Sustainable Nanosystems Development, Properties, and Applications
Source Author(s)/Editor(s): Mihai V. Putz (West University of Timişoara, Romania & Research and Development National Institute for Electrochemistry and Condensed Matter (INCEMC) Timişoara, Romania)and Marius Constantin Mirica (Research and Development National Institute for Electrochemistry and Condensed Matter (INCEMC) Timişoara, Romania)
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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