Stability of carbon nanotori under heat treatment: Molecular-dynamics simulations

Date

2005-04-01

Author

Tasci, E
Yazgan, E
Malcıoğlu, Osman Barış
Erkoc, S

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

187
views

0
downloads

The structural stability of carbon nanotori have been investigated by performing molecular-dynamics simulations. The systems considered are C-170, C-250, C-360, C-520 and C-750 tori, which have been constructed using a recently developed algorithm based on the idea of Fonseca et al. Calculations, have been realized by using an empirical many-body potential energy function for carbon. It has been found that all the nanotori considered are stable under heat treatment.

Subject Keywords

Physical and Theoretical Chemistry, Organic Chemistry, General Materials Science, Atomic and Molecular Physics, and Optics

URI

https://hdl.handle.net/11511/46187

Journal

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

DOI

https://doi.org/10.1081/fst-200050695

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural properties of carbon nanogears Tasci, Emre; Malcıoğlu, Osman Barış; Erkoc, Sakir (Informa UK Limited, 2008-01-01) Structural stabilities of different types of carbon nanogears have been tested against temperature by means of a molecular dynamics procedure. Effects of periodic boundary conditions were also examined. It has been found that although the two types of nanogears (armchair and zigzag CNT yielding) investigated look similar in configuration, when tested against high temperatures, bond breakings and deformations occur at different regions.
Stability of carbon nanotori Yazgan, E; Tasci, E; Malcıoğlu, Osman Barış; Erkoç, Şakir (2003-09-12) The structural stability of carbon nanotori have been investigated by performing molecular--dynamics simulations. The systems considered are C-170, C-360, C-520, and C-750 tori, which have been constructed using an algorithm developed in our laboratory based on Fonseca's idea. Calculations have been realized by using an empirical many-body potential energy function for carbon.
Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory Alaei, Sholeh; Jalili, Seifollah; Erkoç, Şakir (Informa UK Limited, 2015-01-01) Density functional theory calculations were used to study the adsorption of three transition metal atoms (Fe, Co, and Ni) on the external surface of two zigzag and two armchair graphyne nanotubes. The most stable position for the adsorption of all three metal atoms on all nanotubes is on the acetylenic ring. The metal atom remains in the plane of the acetylenic ring and makes six bonds with neighboring carbon atoms. Fe and Co complexes are magnetic and show different properties such as metal, semimetal, hal...
Structural and electronic properties of 'benzorods' Erkoc, F (Elsevier BV, 2003-11-03) The structural and electronic properties of benzorods, carbon nanorods made of benzen molecules, have been investigated systematically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at AM1-RUF level. The benzorod represented by nC6 contains n benzonoid rings placed parallel to each other forms a stable structure.
Molecular-dynamics simulations of carbon nanocage structures: Nanoballs and nanotoroids Erkoç, Şakir; Vural, DC (World Scientific Pub Co Pte Lt, 2001-06-01) The structural stability of carbon nanocages, fullerens and toroids, have been investigated by performing molecular-dynamics computer simulations. The systems considered are C-120 and C-240 in ball and toroidal structures. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that C-120 ball is very unstable, and the other structures are relatively more strong against heat treatment.

Citation Formats

E. Tasci, E. Yazgan, O. B. Malcıoğlu, and S. Erkoc, “Stability of carbon nanotori under heat treatment: Molecular-dynamics simulations,” FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, pp. 147–154, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/46187.