Molecular-dynamics simulations of nickel clusters

Download

index.pdf

Date

2000-07-01

Author

Erkoç, Şakir
Gunes, B
Gunes, P

Metadata

Show full item record

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

Item Usage Stats

184
views

0
downloads

Structural stability and energetics of nickel clusters, Nih (N = 3 - 459), have been inves tigated by molecular-dynamics simulations, A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3 - 55 and clusters generated from fee crystal structure with sizes N = 79 - 459 have been determined by molecular-dynamics simulations. It has been found that the fivefold symmetry appears on the surface of the spherical clusters. The average coordination number shows a size-dependent characteristic, on the other hand the average nearest-neighbor distance does not show a size-dependence.

Subject Keywords

Molecular-dynamics, Empirical potentials, Nickel clusters

URI

https://hdl.handle.net/11511/56987

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183100000845

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations Gunes, B; Erkoç, Şakir (2000-12-01) Melting and fragmentation behaviors of Ni-429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface...
Molecular-dynamics simulation of radiation damage on copper clusters Erkoç, Şakir (2000-07-01) The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Molecular-dynamics simulations of water clusters Erkoç, Şakir; Guneyler, E (2000-07-01) The local minimum geometries and corresponding energy values of water clusters, [(H2O)(n), n = 2-8], have been investigated by using the molecular dynamics simulation method. In the simulations two different potential energy functions of central-force model, CF and CF2, have been used. Particular attention was paid to investigate the effectiveness of these two empirical potential energy functions. CF has been used for n = 2 only, whereas CF2 has been used for n = 2-8. The cage structure of the water cluster...
Stability of gold clusters: molecular-dynamics simulations Erkoç, Şakir (2000-09-01) Structural stability and energetics of gold clusters, Au, (n = 3-555), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been used in the simulations. Stable structures of the microclusters for n = 3-13 have been determined by molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from FCC...
Cluster, surface and bulk properties of ZnCd binary alloys: Molecular-dynamics simulations Erkoç, Şakir (2005-01-01) The structural and electronic properties of isolated neutral Zn Cd-n clusters for m+n <= 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissosiation channels of the clusters considered have been obtained. An empirical many-body potential energy function (PEF), which comprices two- and three-body atomic interactions, has been developed to investigate the structural features ...

Citation Formats

Ş. Erkoç, B. Gunes, and P. Gunes, “Molecular-dynamics simulations of nickel clusters,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1013–1024, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56987.