Preferences help
enabled [disable] Abstract
Number of results
2018 | 133 | 2 | 277-279
Article title

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

Title variants
Languages of publication
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.
Physical description
  • [1] B.M. Smirnov, Cluster Processes in Gases and Plasmas, Wiley-VCH, Weinheim 2010, doi: 10.1002/9783527628650.ch5
  • [2] V.V. Sagaradze, V.E. Danilchenko, P. L'Heritier, V.A. Shabashov, Mater. Sci. Eng. 337, 146 (2002), doi: 10.1016/S0921-5093(02)00023-0
  • [3] Z.R. Dai, Sh. Sun, Z.L. Wang, Surf. Sci. 505, 325 (2002), doi: 10.1016/S0039-6028(02)01384-5
  • [4] J. Diao, K. Gall, M.L. Dunn, Nat. Mater. 2, 656 (2003), doi: 10.1038/nmat977
  • [5] L.D. Pachon, G. Rothenberg, Appl. Organomet. Chem. 22, 288 (2008), doi: 10.1002/aoc.1382
  • [6] E.G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Springer Science Business Media BV., Berlin 2011, doi: 10.1007/978-90-481-3862-3
  • [7] K.I. Ramachandran, G. Deepa, K. Namboori, Computational Chemistry and Molecular Modelling. Principles and Applications, Springer-Verlag, Heidelberg 2008, doi: 10.1007/978-3-540-77304-7
  • [8] Q. Yang, A.C. To, Comput. Methods Appl. Mech. Eng. 283, 384 (2015), doi: 10.1016/j.cma.2014.09.031
  • [9] H.M. Ledbetter, R.P. Reed, J. Phys. Chem. Ref. Data 2, 531 (1973), doi: 10.1063/1.3253127
  • [10] T. Halicioğlu, G.M. Pound, Phys. Status Solidi A 30, 619 (1975), doi: 10.1002/pssa.2210300223
  • [11] M. Riech, Nano-Engineering in Science and Technology. An Introduction to the World Nano-Design, World Sci., Singapore 2003, doi: 10.1142/9789812560032_0001
  • [12] L.J. Swartzendruber, V.P. Itkin, C.B. Alcock, J. Power Electron. 12, 288 (1991), doi: 10.1007/BF02649918
Document Type
Publication order reference
YADDA identifier
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.