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Abstract

Na8TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters are optimized by DFT calculations combining the Triple zeta valence plus polarization (TZVP) method to determine magnetic torque values on orbits, point groups, electron structures, and spin density images of the atomic groups. The results indicate that Na atoms in Na8TM cluster strongly affect the total magnetic moment of the whole group of atoms. In a cluster, each Na atom contributes one electron which combines with valence electron of transition metal for creating a sum of valence electron of the cluster. Atomic groups with the highest magnetic moments are Na8V (5 B) and non-magnetic clusters are Na8Ni and Na8Zn. The electronic structure and magnetic properties of the clusters resemble those of some metals and transition metal ions. This study will orientate to substitution in magnetic materials by metal clusters.



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Issue: Vol 2 No 2 (2018)
Page No.: 54-61
Published: May 16, 2019
Section: Original Research
DOI: https://doi.org/10.32508/stdjns.v2i2.734

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Copyright: The Authors. This is an open access article distributed under the terms of the Creative Commons Attribution License CC-BY 4.0., which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 How to Cite
Nguyen, H., Nguyen, T., Le, B., Do, H., & Huynh, T. (2019). Theoretical study on structures and electronic properties of Na8TM clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn). Science and Technology Development Journal - Natural Sciences, 2(2), 54-61. https://doi.org/https://doi.org/10.32508/stdjns.v2i2.734

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