István László

56463769400

Publications - 5

Self-organising formation of fullerene molecules from graphene patterns

I. Zsoldos István László Dávid Fülep

Publication Name: Iop Conference Series Materials Science and Engineering

Publication Date: 2018-10-18

Volume: 426

Issue: 1

Page Range: Unknown

Description:

The self-organised formation of C60 and C70 from well designed graphene patterns was proved by molecular dynamic simulations. In this paper graphene nanopattern models are shown which can be used for self-organised formations of larger fullerene molecules. The rules of building of the nanopatterns are defined. Examples are shown for the self-organised processes in case of larger fullerene molecules.

Open Access: Yes

DOI: 10.1088/1757-899X/426/1/012011

Position sensitivity study in molecular dynamics simulations of self-organized development of 3D nanostructures

I. Zsoldos István László Dávid Fülep

Publication Name: Materials Science Forum

Publication Date: 2017-01-01

Volume: 885

Issue: Unknown

Page Range: 216-221

Description:

The sensitivity of defect free fusion of straight carbon nanotubes from graphene nanoribbons to the position of the nanoribbon edge positions has been investigated. A basic difference between the behavior of armchair and zigzag type nanoribbons was observed. When placing armchair type graphene nanoribbons above each other identical, fitting positions are obtained automatically. Zigzag type graphene nanoribbons, however, must not be placed above each other in identical positions. From the viewpoint of defect-free fusion, according to the MD simulations symmetric on nearly symmetric positions of the ribbon edges are favorable.

Open Access: Yes

DOI: 10.4028/www.scientific.net/MSF.885.216

Self-organised formation of nanotubes from graphene ribbons. A molecular dynamics study

I. Zsoldos István László Dávid Fülep

Publication Name: Materials Research Express

Publication Date: 2016-10-01

Volume: 3

Issue: 10

Page Range: Unknown

Description:

The conditions for self-organised formations of carbon nanotubes from two parallel graphene ribbons were studied in a density functional adjusted tight binding molecular dynamics simulation.Wehave found that the seemingly trivial process is significantly limited by the thermal motion of the carbon atoms. There are further difficulties as well, primarily the unfavourable position of the atoms at the edges of the zigzag graphene ribbons. In repeated molecular dynamics runs we analysed the conditions of perfect coalescences, the influence of the substrate and the impact of the zigzag graphene ribbon positions.Wehave obtained that contrary to the abovementioned unfavourable conditions perfect nanotube production can be obtained using substrates. As the positioning of the substrate can be made with piezoelectric devices, this can significantly help the experimental realisation of the nanotube formation as well.

Open Access: Yes

DOI: 10.1088/2053-1591/3/10/105044

Topological and energetic conditions for lithographic production of carbon nanotubes from graphene

I. Zsoldos István László Dávid Fülep

Publication Name: Journal of Nanomaterials

Publication Date: 2015-01-01

Volume: 2015

Issue: Unknown

Page Range: Unknown

Description:

Density Functional Based Tight-Binding (DFTB) molecular dynamics (MD) simulations were performed for producing carbon nanotubes from graphene nanoribbons. The constant temperature simulations were controlled with the help of Nosé-Hoover thermostat. In our systematic study we obtained critical curvature energies and determined topological conditions for nanotube production from two parallel graphene nanoribbons. We obtained linear relationship between the curvature energy and the square of the curvature.

Open Access: Yes

DOI: 10.1155/2015/379563

Parallel simulation methodological issues for creating 3D nanostructures

István László Dávid Fülep

Publication Name: International Journal of Mathematics and Computers in Simulation

Publication Date: 2015-01-01

Volume: 9

Issue: Unknown

Page Range: 222-227

Description:

We introduce our approach to the calculation of the growing 3D carbon nanostructures from graphene nanoribbons. Our computer simulations face performance and efficiency issues so we make efforts to make our simulation method faster. Density Functional based Tight-Binding (DFTB) Molecular Dynamics (MD) simulations were performed in hybrid multi CPU - multi GPU environment. Using these self-developed IT tools we get closer to understanding self-organized growing of nanotubes which can be the basic bricks of nano-sized electric circuits in the near future.

Open Access: Yes

DOI: DOI not available