On the Possibility to Control an Atom Motion in a FCC Iron Nanocluster

• Authors: N. Bondarenko , A. Nedolya
• Languages of publication: EN

Abstracts

EN

The energy of the isolated iron nanocluster was calculated by molecular mechanics method using the Lennard-Jones potential depending on the position of impurity carbon atom and substitutional atoms of nickel. The cluster included a carbon atom, that drifted from an inside octahedral interstice to a direction ⟨022⟩ to the surface directly or to a tetrahedral interstice in ⟨1̅11⟩ direction and after that in ⟨222⟩ direction to the surface. In addition one of 14 iron atoms was replaced by a nickel atom (or pair atoms), the position of which was changing during simulation. It is shown that there were positions of a nickel atom that significantly affected nanoclusters energy. The calculation results indicated that position of a carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of fcc nanocluster. On the other side, the potential barrier was smaller in the direction ⟨1̅11⟩ than in the direction ⟨022⟩. This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster. The positions of nickel atoms were identified, which significantly affected the height of potential barriers of a tetrahedral and an octahedral interstice and determined the possible direction of carbon atoms drift. This allows manipulating atoms at the surface of nanocluster.

Keywords

EN

02.70.Ns; 07.05.Pt; 36.40.-c; 61.46.Hk; 61.46.Bc

Discipline

• 02.70.Ns: Molecular dynamics and particle methods
• 36.40.-c: Atomic and molecular clusters(see also 61.46.-w Nanoscale materials in condensed matter)
• 61.46.Hk: Nanocrystals
• 61.46.Bc: Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)(see also 61.48.-c for structure of fullerenes)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 2
• Pages: 277-279

Dates

published

2018-02

Contributors

author

N. Bondarenko

• Applied Physics and Nanomaterials Department, Zaporizhzhya National University, Zaporizhzhya, Ukraine

author

A. Nedolya

• Applied Physics and Nanomaterials Department, Zaporizhzhya National University, Zaporizhzhya, Ukraine

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Identifiers

DOI

10.12693/APhysPolA.131.277