Embryonic Iridium nanoclusters (n=3–13): A molecular dynamics computer simulation

Zuheir El-bayyari and Bothina Hamad ()
Additional contact information
Zuheir El-bayyari: Department of Basic Sciences and Mathematics, Faculty of Science, Philadelphia University, Aein Albasha 19392, Jordan
Bothina Hamad: #x2020;Department of Physics, Faculty of Science, Jordan University, Amman 11492, Jordan

International Journal of Modern Physics C (IJMPC), 2019, vol. 30, issue 12, 1-21

Abstract: The determination of the physical and chemical properties of small nanoparticles plays a fundamental role in homogeneous and heterogeneous catalysis since a large number of the surface atoms of these nanoparticles can be exposed to chemical reactions, as well as in chemisorption, solid state physics, laser physics, crystal growth, epitaxy and surface science in general as most recent experimental and theoretical investigations have been disclosed. An empirical many-body Potential Energy Function (PEF) incorporating two-plus three-body atomistic potential derived by fitting experimental data pertaining to bulk Iridium has been applied to study the structural stability and energetics of Iridium nanoparticles of Irn (n=3–13). A constant temperature Molecular Dynamics (MD) technique is employed in the simulations. It is found that the energetically most stable structures of Iridium nanoparticles are in three-dimensional distorted compact forms close to symmetric geometries with the MD technique. The theoretical predictions are compared to the available theoretical and experimental literature data for binding energies, bond lengths and the most stable nanocluster geometry.

Keywords: Molecular dynamics; nordsieck gear algorithm; metal nanoparticles; nanostructures; computer modeling and simulation; Iridium; nanoparticles; nanoclusters (search for similar items in EconPapers)
Date: 2019
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183120500023
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:30:y:2019:i:12:n:s0129183120500023

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183120500023

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().