Structural properties of diamond nanorods: molecular-dynamics simulations

Date

2003-05-01

Author

Malcioglu, OB
Malcıoğlu, Osman Barış

Metadata

Show full item record

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

Item Usage Stats

175
views

0
downloads

The structural properties of carbon nanorods obtained from diamond crystal have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. Diamond nanorods have been generated from three low-index planes of diamond crystal. It has been found that the average coordination number, cross-section geometry, and surface orientation from which the nanorod is generated play a role in the stability of diamond nanorods under heat treatment. The most stable diamond nanorod has been obtained from the (111) surface.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/38757

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183103004644

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

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.
Structural and electronic properties of the DPPC molecule Erkoç, Şakir; Korkmaz, Filiz (World Scientific Pub Co Pte Lt, 2006-07-01) The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.
Structural and electronic properties of dipropyl sulfide: A theoretical investigation Calisir, Emine Deniz; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2006-08-01) The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically ma...
Structural and electronic properties of (CnLi)(+) cluster ions Yazgan, E; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-02-01) The structural and electronic properties of (CnLi)(+) cluster ions with n = 1-6 and n = 20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.
Thermal stability of Benzorod arrays: Molecular-dynamics simulations Malcıoğlu, Osman Barış (World Scientific Pub Co Pte Lt, 2005-05-01) A set of Benzorod arrays on a graphene substrate has been investigated by performing classical molecular-dynamics simulations. Benzorod is composed of aligned and dehydrogenated benzene rings that are stacked to form a rod-like structure. It has been found that the arrays considered axe thermally stable up to elevated temperatures, with a dependence on length.

Citation Formats

O. Malcioglu and O. B. Malcıoğlu, “Structural properties of diamond nanorods: molecular-dynamics simulations,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 441–447, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/38757.