journal article·2025-03

Anticorrosive properties of small Mg and ZnMg clusters investigated by structural and electronic indicators

Yamina Cheballah, Mohammed Ziane, Karima Cheballah

Journal of Nanoparticle Research· Volume 27· Issue 3
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Abstract

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OpenAlex topics: nanoparticles nucleation surface interactions · Corrosion Behavior and Inhibition · Magnesium Alloys: Properties and Applications

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References (35)

Show source-provided references
1. Ziane M, Amitouche F, Bouarab S, Vega A (2017) Density functional study of the structural, electronic, and magnetic properties of Mo$$_n$$ and Mo$$_n$$S (n = 1–10) clusters. J Nanoparticle Res 19:1–15. https://doi.org/10.1007/s11051-017-4072-710.1007/s11051-017-4072-7 ↗
2. Mecheref R, Bouarab S, Zemirli M, Vega A (2017) Impact of S doping on the structural, electronic and magnetic properties of Cr$$_n$$ (n = 2–6) clusters. Eur Phys J D 71:1–12. https://doi.org/10.1140/epjd/e2017-70587-x10.1140/epjd/e2017-70587-x ↗
3. Tazibt S, Chikhaoui A, Bouarab S, Vega A (2017) Structural, electronic, and magnetic properties of iron disulfide Fe$$_n$$S$$_20/\pm $$ (n = 1–6) clusters. J Phys Chem A 121:3768–3780. https://doi.org/10.1021/acs.jpca.7b0094210.1021/acs.jpca.7b00942 ↗
4. Chikhaoui A, Haddab K, Bouarab S, Vega A (2011) Density functional study of the structures and electronic properties of nitrogen-doped Ni$$_n$$ clusters, n = 1–10. J Phys Chem A 115:13997–14005. https://doi.org/10.1021/jp207861p10.1021/jp207861p ↗
5. Song J, She J, Chen D, Pan F (2020) Latest research advances on magnesium and magnesium alloys worldwide. J Magnes Alloys 8:1–41. https://doi.org/10.1016/j.jma.2020.02.00310.1016/j.jma.2020.02.003 ↗
6. Huber K, Herzberg G (1979) Molecular spectra and molecular structure: IV. Constants of Diatomic Molecules, Springer, Van Nostrand Reinhold, New York10.1007/978-1-4757-0961-2 ↗
7. Balfour W, Douglas A (1970) Absorption spectrum of the Mg$$_2$$ molecule. Can J Phys 48:901–914. https://doi.org/10.1139/p70-11610.1139/p70-116 ↗
8. Thomas OC, Zheng W, Xu S, Bowen KH Jr (2002) Onset of metallic behavior in magnesium clusters. Phys Rev Lett 89:213403. https://doi.org/10.1103/PhysRevLett.89.21340310.1103/PhysRevLett.89.213403 ↗
9. Duanmu K, Roberto-Neto O, Machado FB, Hansen JA, Shen J, Piecuch P, Truhlar DG (2016) Geometries, binding energies, ionization potentials, and electron affinities of metal clusters: Mg$$n0, \pm 1$$, n = 1–7. J Phys Chem C 120:13275–13286. https://doi.org/10.1021/acs.jpcc.6b0308010.1021/acs.jpcc.6b03080 ↗
10. Xia X, Kuang X, Lu C, Jin Y, Xing X, Merino G, Hermann A (2016) Deciphering the structural evolution and electronic properties of magnesium clusters: an aromatic homonuclear metal Mg$$17$$ cluster. J Phys Chem A 120:7947–7954. https://doi.org/10.1021/acs.jpca.6b0732210.1021/acs.jpca.6b07322 ↗
11. Boruah B, Kalita B (2020) Role of 3D transition metal doping in determining the electronic structure and properties of small magnesium clusters: a DFT-based comparison of neutral and cationic states. J Nanoparticle Res 22:1–19. https://doi.org/10.1007/s11051-020-05083-310.1007/s11051-020-05083-3 ↗
12. Jellinek J, Acioli PH (2002) Magnesium clusters: structural and electronic properties and the size-induced nonmetal-to-metal transition. J Phys Chem A 106:10919–10925. https://doi.org/10.1021/jp020887g10.1021/jp020887g ↗
13. Ouyang Y, Wang P, Xiang P, Chen H, Du Y (2012) Density-functional theory study of Al$$_n$$ and Al$$n-1$$Mg (n = 2–17) clusters. Comput Theor Chem 984:68–75. https://doi.org/10.1016/j.comptc.2012.01.01210.1016/j.comptc.2012.01.012 ↗
14. Czuchaj E, Krośnicki M, Stoll H (2001) Ab initio calculations for the potential curves and spin-orbit coupling of Mg$$_2$$. Theor Chem Accounts 107:27–32. https://doi.org/10.1007/s00214010029610.1007/s002140100296 ↗
15. Lyalin A, Solov’yov IA, Solov’yov AV, Greiner W (2003) Evolution of the electronic and ionic structure of Mg clusters with increase in cluster size. Phys Rev A 67:063203. https://doi.org/10.1103/PhysRevA.67.06320310.1103/PhysRevA.67.063203 ↗
16. Akola J, Rytkönen K, Manninen M (2001) Metallic evolution of small magnesium clusters. Eur Phys J D-Atomic Mol Opt Plasma Phys 16:21–24. https://doi.org/10.1007/s10053017005110.1007/s100530170051 ↗
17. Kumar V, Car R (1991) Structure, growth, and bonding nature of Mg clusters. Phys Rev B 44:8243. https://doi.org/10.1103/PhysRevB.44.824310.1103/PhysRevB.44.8243 ↗
18. Reuse F, Khanna S, De Coulon V, Buttet J (1990) Pseudopotential local-spin-density studies of neutral and charged Mg$$_n$$ (n $$\le $$ 7) clusters. Phys Rev B 41:11743. https://doi.org/10.1103/PhysRevB.41.1174310.1103/PhysRevB.41.11743 ↗
19. Álvarez-Zapatero P, Lebon A, Del Toro RA, Aguado A, Vega A (2021) Why are Zn-rich Zn-Mg nanoalloys optimal protective coatings against corrosion? A first-principles study of the initial stages of the oxidation process. Phys Chem Chem Phys 23:24685–24698. https://doi.org/10.1039/D1CP03447B10.1039/D1CP03447B ↗
20. Álvarez-Zapatero P, Vega A, Aguado A (2021) A neural network potential for searching the atomic structures of pure and mixed nanoparticles. application to ZnMg nanoalloys with an eye on their anticorrosive properties. Acta Mater 220:117341. https://doi.org/10.1016/j.actamat.2021.11734110.1016/j.actamat.2021.117341 ↗
21. Lebon A, Aguado A, Vega A (2017) Nanoscale reactivity of Zn$$_x$$Mg$$20-x$$ investigated by structural and electronic indicators. Corros Sci 124:35–45. https://doi.org/10.1016/j.corsci.2017.04.02210.1016/j.corsci.2017.04.022 ↗
22. Diler E, Rioual S, Lescop B, Thierry D, Rouvellou B (2012) Chemistry of corrosion products of Zn and MgZn pure phases under atmospheric conditions. Corros Sci 65:178–186. https://doi.org/10.1016/j.corsci.2012.08.01410.1016/j.corsci.2012.08.014 ↗
23. Prosek T, Nazarov A, Bexell U, Thierry D, Serak J (2008) Corrosion mechanism of model zinc-magnesium alloys in atmospheric conditions. Corros Sci 50:2216–2231. https://doi.org/10.1016/j.corsci.2008.06.00810.1016/j.corsci.2008.06.008 ↗
24. Hosking N, Ström M, Shipway P, Rudd C (2007) Corrosion resistance of zinc-magnesium coated steel. Corros Sci 49:3669–3695. https://doi.org/10.1016/j.corsci.2007.03.03210.1016/j.corsci.2007.03.032 ↗
25. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:864. https://doi.org/10.1103/PhysRev.136.B86410.1103/PhysRev.136.B864 ↗
26. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:1133. https://doi.org/10.1103/PhysRev.140.A113310.1103/PhysRev.140.A1133 ↗
27. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558. https://doi.org/10.1103/PhysRevB.47.55810.1103/PhysRevB.47.558 ↗
28. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169. https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
29. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953. https://doi.org/10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
30. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758. https://doi.org/10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
31. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
32. Mottet C, Rossi G, Baletto F, Ferrando R (2005) Single impurity effect on the melting of nanoclusters. Phys Rev Lett 95:035501. https://doi.org/10.1103/PhysRevLett.95.03550110.1103/PhysRevLett.95.035501 ↗
33. Panizon E, Bochicchio D, Rossi G, Ferrando R (2014) Tuning the structure of nanoparticles by small concentrations of impurities. Chem Mater 26:3354–3356. https://doi.org/10.1021/cm501001f10.1021/cm501001f ↗
34. Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Chem Rev 103:1793–1874. https://doi.org/10.1021/cr990029p10.1021/cr990029p ↗
35. Gao J, Sui H, Wu S, Zhang R, Zhang M, Cui B, Chu H et al (2022) Interaction study of oxygen and iron-sulfur clusters based on the density functional theory. Int J Chem Eng 2022. https://doi.org/10.1155/2022/981218810.1155/2022/9812188 ↗