MOLECULAR-DYNAMICS SIMULATION OF GALLIUM MICROCLUSTERS

Date

1989-03-01

Author

Katırcıoğlu, Şenay

Metadata

Show full item record

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

Item Usage Stats

235
views

0
downloads

We have investigated the energetics and the structural stability of gallium microclusters including 3–7 atoms. A molecular-dynamics technique is employed in the simulation. The potential energy function used in the calculations includes two- and three-body interactions which are represented by Lennard-Jones and Axilrod-Teller type functions, respectively. It was found that the planar configurations are energetically more favorable for all the clusters studied.

Subject Keywords

Crystallography, Materials Science, Physics, Applied

URI

https://hdl.handle.net/11511/42265

Journal

JOURNAL OF CRYSTAL GROWTH

DOI

https://doi.org/10.1016/0022-0248(89)90108-5

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

MOLECULAR-DYNAMICS SIMULATION OF GOLD MICROCLUSTERS ERKOC, S; Katırcıoğlu, Şenay (Elsevier BV, 1988-06-17) We have investigated the energetics and the structural stability of gold microclusters containing 3–7 atoms. Molecular-dynamics techniques are employed in the simulation. The potential energy function used in the calculations includes two- and three-body interactions which are represented by Lennard-Jones- and Axilrod-Teller-type functions, respectively.
Synthesis of uniformly distributed single- and double-sided zinc oxide (ZnO) nanocombs Yıldırım, Özlem Altıntaş; Liu, Yuzi; Petford-Long, Amanda K. (Elsevier BV, 2015-11-15) Uniformly distributed single- and double-sided zinc oxide (ZnO) nanocomb structures have been prepared by a vapor-liquid-solid technique from a mixture of ZnO nanoparticles and graphene nanoplatelets. The ZnO seed nanoparticles were synthesized via a simple precipitation method. The structure of the ZnO nanocombs could easily be controlled by tuning the carrier-gas flow rate during growth. Higher flow rate resulted in the formation of uniformly-distributed single-sided comb structures with nanonail-shaped t...
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.
Electronic structure of carbon nanotubes: AM1-RHF calculations Erkoç, Şakir; Turker, L (Elsevier BV, 1999-07-01) We have investigated the electronic structure of optimized open-ended single-wall carbon nanotubes with armchair and zigzag geometries. The calculations were performed using AM1-RHF semiempirical molecular orbital method. It has been found that the density of states of the zigzag model is more sensitive to the tube size than that of the armchair model.
Molecular-dynamics simulations of uranium microclusters Erkoç, Şakir; Bastug, T; Hirata, M; Tachimori, S (Physical Society of Japan, 1999-02-01) Structural stability and energetics of uranium microclusters, U-n (n = 3-13, 27-137), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been parameterised for the uranium element by using the dimer interaction potential energy profile of U-2, which is calculated by relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by molecular-dynamics simulation. It has been found that uranium microcluste...

Citation Formats

Ş. Katırcıoğlu, “MOLECULAR-DYNAMICS SIMULATION OF GALLIUM MICROCLUSTERS,” JOURNAL OF CRYSTAL GROWTH, pp. 807–809, 1989, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42265.