Abstract
We report the magnetic properties of small \(\hbox{Ni}_{13-n}\hbox{Al}_n\) clusters with n = 0–13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni7Al6, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.
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Notes
The binding energy per atom (E b) is defined as \(\hbox{E}_{\rm b}[\hbox{Ni}_{13-n}\hbox{Al}_n]=(-E[\hbox{Ni}_{13-n} \hbox{Al}_n]+{(\hbox{13-n})}E[\hbox{Ni}]+\hbox{n} E[\hbox{Al}])/(13).\)
The spin gap is defined as \(\begin{array}{l} \delta_{l} = -[\epsilon^{majority}_{HOMO} - \epsilon^{minority}_{LUMO}]\\\delta_{2} = -[\epsilon^{minority}_{HOMO} - \epsilon^{majority}_{LUMO}]. \end{array}\)
References
Apsel SE, Emmert JW, Deng J, Bloomfield LA (1996) Surface-enhanced magnetism in nickel clusters. Phys Rev Lett 76:1441–1444
Bailey MS, Wilson NT, Roberts C, Johston RL (2003) Structures, stabilities and ordering in Ni–Al nanoalloys clusters. Eur Phys J D 25:41–55
Calleja M, Rey C, Alemany MMG, Gallego LG, Ordejón P, Sánchez-Portal D, Artacho E, Soler JM (1999) Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni–Al clusters. Phys Rev B 60:2020–2024
Deshpande MD, Pandey Ravindra, Kanhere DG (2005) Structures,energetics, and magnetic properties of Ni n B clusters with n = 1–8, 12. Phys Rev A 71:063202–063208
Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloys clusters and nanoparticles. Chem Rev 108:845–910
Fleischer RL, Dimidick DM, Lipsitt HA (1989) Intermetallic compounds for strong high-temperature materials: status and potential. Annu Rev Mater Sci 19:231
Ghushak YG, Bartell LS (2003) Freezing of Ni–Al bimetallic nanoclusters in computer simulations. J Phys Chem B 107:3747–3751
Gong XG, Kumar V (1994) Electronic structure and relative stability of icosahedral Al-transition-metal clusters. Phys Rev B 50:17701–17704
Jellinek J, Krissinel EB (1996) Ni n Al m alloy clusters: analysis of structural forms and their energy ordering. Chem Phys Lett 258:283–292
Krissinel EB, Jellinek J (1997) 13-Atom Ni–Al alloys clusters: structures and dynamics. Int J Quantum Chem 62:185–197
Parks EK, Rexer EF, Riley SJ (2002) Locating the Al atom in Ni14–Ni19Al clusters. J Chem Phys 117:95–99
Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron–gas correlation energy. Phy Rev B 45:13244–13249
Polak M, Rubinovich L (2005) Prediction of compositional ordering and separation in alloy nanoclusters. Surf Sci 584:41–48
Reddy BV, Nayak SK, Khanna SN, Rao BK, Jena P (1998) Physics of nickel clusters. 2. Electronic structure and magnetic properties. J Phys Chem A 102:1748–1759
Reuse FA, Khanna SN (1995) Geometry, electronic structure and magnetism of small Ni n (n = 2–6, 8, 13) clusters. Chem Phys Lett 234:77–81
Rexer EF, Jellinek J, Krissinel EB, Parks EK, Riley SJ (2002) Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminium clusters. J Chem Phys 117:82–94
Rey C, García-Rodeja J, Gallego LJ (1996) Computer simulation of the ground-state atomic configurations of Ni–Al clusters using embedded-atom model. Phys Rev B 54:2942–2948
Sundarajan V, Sahu BR, Kanhere DG, Panat PV, Das GP (1995) Cohesive, electronic and magnetic properties of the transition metal aluminides FaAl, CoAl and NiAl. J Phys: Condens Matter 7:6019–6034
Vienna Ab initio Simulation Package (VASP) (1999) Technishe Universitaöt Wien, Vienna
Vosko SH, Wilk K, Nusair N (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200–1211
Wilson NT, Bailey MS, Johston RL (2006) Atom ordering in cuboctahedral Ni–Al nanoalloys. Inorganica Chemica Acta 359:3649–3658
Zhou JC, Li WJ, Zhu JB (2008) Theoretical study of Ni–Al nanoalloy clusters using particle swarm optimisation algorithm. Mater Sci Technol 24:870–874
Acknowledgment
Helpful discussions with Prof. Dilip Kanhere and S Gowtham are acknowledged. MDD thanks H. P. T. Arts. and R. Y. K. Science College for providing computing facility and acknowledges partial financial assistance from the University Grant Commission and University of Pune, Pune, India. MAB thanks the Spanish Ministerio de Educación for grant CTQ2006-02976. MDD also gratefully acknowledges Michigan Tech. for providing local hospitality.
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Deshpande, M.D., Pandey, R., Blanco, M.A. et al. Magnetic properties of \(\hbox{Ni}_{13-n}\hbox{Al}_n\) clusters with n = 0–13. J Nanopart Res 12, 1129–1136 (2010). https://doi.org/10.1007/s11051-009-9654-6
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DOI: https://doi.org/10.1007/s11051-009-9654-6