István László

6602112404

Publications - 4

Molecular dynamics simulation of carbon nanostructures: The D5h C70 fullerene

I. Zsoldos István László

Publication Name: Physica E Low Dimensional Systems and Nanostructures

Publication Date: 2014-02-01

Volume: 56

Issue: Unknown

Page Range: 422-426

Description:

Molecular dynamics calculations can reveal the physical and chemical properties of various carbon nanostructures or can help to devise the possible formation pathways. In our days the most well known carbon nanostructures are the fullerenes and the nanotubes. They can be thought of as being formed from graphene sheets, i.e. single layers of carbon atoms arranged in a honeycomb lattice. Usually the nature does not follow the mathematical constructions. An ideal nanotube can be thought of as a hexagonal network of carbon atoms that has been rolled up to make a cylinder. There is not any theory of carbon nanotube formation which is based on this construction. Although the first time the C60 and C70 were constructed by laser irradiated graphite, the fullerene formation theories are based on various fragments of carbon chains, and networks of pentagonal and hexagonal rings. In the present article different initial patterns will be given for the formation of the C70 fullerene with D5h symmetry. The desired final structures are obtained in tight-binding molecular dynamics calculations. © 2013 Published by Elsevier B.V.

Open Access: Yes

DOI: 10.1016/j.physe.2012.08.009

Graphene-based molecular dynamics nanolithography of fullerenes, nanotubes and other carbon structures

I. Zsoldos István László

Publication Name: Epl

Publication Date: 2012-09-01

Volume: 99

Issue: 6

Page Range: Unknown

Description:

The mass production of fullerenes and nanotubes faces the problem of their selective production. Here we present special kind of graphene patterns which can be used as initial structures for fullerenes, nanotubes and other carbon nanostructures. We proved in quantum chemical molecular dynamics calculations that these structures transform in a self-organizing way into the desired structures. Our results can initiate new experimental researches for improving the existing carbon nanostructure productions and to develop a new, structure-selective nanolithography of fullerenes, nanotubes and other carbon structures. We present such kind of graphene patterns which generate the self-organizing processes. In our molecular dynamics simulation we obtained the C 60 and C 70 fullerene, the (5,5) armchair nanotube and (9,0) zigzag nanotube. We present also a graphene pattern for self-organizing Y junction production. © Copyright EPLA, 2012.

Open Access: Yes

DOI: 10.1209/0295-5075/99/63001

Molecular dynamics simulation of carbon nanostructures: The C60 buckminsterfullerene

I. Zsoldos István László

Publication Name: Physica Status Solidi B Basic Research

Publication Date: 2012-01-01

Volume: 249

Issue: 12

Page Range: 2616-2619

Description:

Molecular dynamics calculations can reveal the physical and chemical properties of various carbon nanostructures or can help to devise the possible formation pathways. In our days the most well-known carbon nanostructures are the fullerenes, the nanotubes, and the graphene. The fullerenes and nanotubes can be thought of as being formed from graphene sheets, i.e., single layers of carbon atoms arranged in a honeycomb lattice. Usually the nature does not follow the mathematical constructions. Although the first time the C60 and the C70 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. In the present article various formation pathways for the buckminsterfullerene C60 molecule will be presented. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Open Access: Yes

DOI: 10.1002/pssb.201200125

Classification of fullerene isomers using local topological descriptors

Enikö Bitay István László Tomislav Došlić T. Reti

Publication Name: Materials Science Forum

Publication Date: 2010-01-01

Volume: 659

Issue: Unknown

Page Range: 447-451

Description:

A method for the structural classification of fullerenes via graph invariants is presented. These graph invariants (called edge-parameters) represent the 9 different types of bonds existing in fullerenes between two neighbouring carbon atoms and they are also applicable to classify the fullerene isomers into equivalence classes. Discriminating performance of edge-parameters has been tested on the sets of C40 and C66 fullerene isomers. It is shown that the stability of C40 and C66 isomers can be efficiently predicted using a novel topological descriptor (Ω) defined as a function of four appropriately selected edge parameters. © (2010) Trans Tech Publications.

Open Access: Yes

DOI: 10.4028/www.scientific.net/MSF.659.447