Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
Events
DE
EN
Books
Journals
Topic Page
Marketing
Start single access now
Access for companies
EXTENDED SEARCH
Log in
Top
Published in:
Synthesis of Tailored Nanoparticles in Flames: Chemical Kinetics, In Situ Diagnostics, Numerical Simulation, and Process Development Read chapter Read first chapter

2012 | OriginalPaper | Chapter

3. Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles

Authors : Sanjubala Sahoo, Markus E. Gruner, Alfred Hucht, Georg Rollmann, Peter Entel

Published in: Nanoparticles from the Gasphase

Publisher: Springer Berlin Heidelberg

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

Properties of transition metal (TM) clusters such as structural stability, growth and magnetic properties are studied using the density functional theory (DFT). We find that for both elemental and binary clusters, different morphologies are stable for different ranges of cluster sizes. We discuss possible structural transformations namely Jahn-Teller (JT) and Mackay transformation (MT) occurring in TM clusters. While the JT-distorted cluster is stable for a Fe\(_{13}\) icosahedron, the MT-distorted structure is stable for Co\(_{13}\). For Ni\(_{13}\), however, both distortions lead to similar energies. In larger clusters, both JT and MT compete with each other, and as a result we find a higher stability for large Fe clusters with a shell wise Mackay transformation. Studies on binary Fe-Pt clusters show a segregation tendency of Pt atoms to the surfaces of the clusters. The ordered Fe-Pt icosahedral structures show enhanced stability compared to the L1\(_0\) cuboctahedron. From the studies on magnetocrystalline anisotropy (MAE) for clusters, we find that relaxed Fe\(_{13}\) and Ni\(_{13}\) have several orders of magnitude larger MAE as compared to the corresponding bulk values. However, Co\(_{13}\) does not follow this trend.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now
previous chapter Chemical Vapor Synthesis of Nanocrystalline Oxides
next chapter Synthesis and Film Formation of Monodisperse Nanoparticles and Nanoparticle Pairs
Literature
1.
S. Sun, C.B. Murray, D. Weller, L. Folks, A. Moser, Monodisperse FePt nanoparticles and ferromagnetic FePt nanocrystal superlattices. Science 287, 1989 (2000)ADSCrossRef
2.
Y. Xie, J.A. Blackman, Magnetism of iron clusters embedded in cobalt. Phys. Rev. B 66, 085410 (2002)ADSCrossRef
3.
O. Diéguez, M.M.G. Alemany, C. Rey, P. Ordejón, L.J. Gallego, Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms. Phys. Rev. B 63, 205407 (2001)ADSCrossRef
4.
A.V. Postnikov, P. Entel, J.M. Soler, Density functional simulation of small Fe nanoparticles. Eur. Phys. J. D 25, 261 (2003)ADSCrossRef
5.
H.M. Duan, Q.Q. Zheng, Symmetry and magnetic properties of transition metal clusters. Phys. Lett. A 280, 333 (2001)ADSCrossRef
6.
M.E. Gruner, P. Entel, Competition between ordering, twinning, and segregation in binary magnetic 3\(d\)-5\(d\) nanoparticles: a supercomputing perspective. Int. J. Quant. Chem. 112, 277 (2012)CrossRef
7.
C. Antoniak, M.E. Gruner, M. Spasova, A.V. Trunova, F.M. Römer, A. Warland, B. Krumme, K. Fauth, S. Sun, P. Entel, M. Farle, H. Wende, A guideline for atomistic design and understanding of ultrahard nanomagnets. Nat. Commun. 2, 528 (2011)CrossRef
8.
9.
10.
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996)ADSCrossRef
11.
12.
J.P. Perdew, in Electronic Structure of Solids’91, ed. by P. Ziesche, H. Eschrig (Akademie, Berlin, 1991), pp. 11–20
13.
S.H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 58, 1200 (1980)ADSCrossRef
14.
M.E. Gruner, G. Rollmann, P. Entel, Large-scale first-principles calculations of magnetic nanoparticles, in Proceedings of the NIC Symposium 2008, vol. 39, ed. by G. Münster, D. Wolf, M. Kremer, NIC Series (John von Neumann Institute for Computing, Jülich, 2008), p. 161
15.
M.E. Gruner, P. Entel, Simulating functional magnetic materials on supercomputers. J. Phys. Condens. Matter 21, 293201 (2009)
16.
R. Ferrando, A. Fortunelli, G. Rossi, Quantum effects on the structure of pure and binary metallic nanoclusters. Phys. Rev. B. 72, 085449 (2005)ADSCrossRef
17.
S. Heinrichs, W. Dieterich, P. Maass, Modeling epitaxial growth of binary alloy nanostructures on a weakly interacting substrate. Phys. Rev. B. 75, 085437 (2007)ADSCrossRef
18.
F.R. Negreiros, Z. Kuntová, G. Barcaro, G. Rossi, R. Ferrando, A. Fortunelli, Structures of gas-phase Ag-Pd nanoclusters: a computational study. J. Chem. Phys. 132, 234703 (2010)ADSCrossRef
19.
M. Pellarin, B. Baguenard, J.L. Vialle, J. Lerme, M. Broyer, J. Miller, A. Perez, Evidence for icosahedral atomic shell structure in nickel and cobalt clusters. Comparison with iron clusters. Chem. Phys. Lett. 217, 349 (1994)ADSCrossRef
20.
T. Vystavel, G. Palasantzas, S.A. Koch, J.T.M. De Hosson, Nanosized iron clusters investigated with in situ transmission electron microscopy. Appl. Phys. Lett. 82, 197 (2003)ADSCrossRef
21.
M.I. Katsnelson, Y.V. Irkhin, L. Chioncel, A.I. Lichtenstein, R.A. de Groot, Half-metallic ferromagnets: from band structure to many-body effects. Rev. Mod. Phys. 80, 315 (2008)ADSCrossRef
22.
M.E. Gruner, P. Entel, I. Opahle, M. Richter, Ab initio investigation of twin boundary motion in the magnetic shape memory Heusler alloy Ni\(_2\)MnGa. J. Mater. Sci. 43, 3825 (2008)ADSCrossRef
23.
E.C. Bain, The nature of martensite. Trans. Am. Inst. Min. Metall. Pet. Eng. 70, 25 (1924)
24.
Z. Nishiyama, Martensitic Transformation (Academic Press, New York, 1978)
25.
A.L. Mackay, A dense non-crystallographic packing of equal spheres. Acta Cryst. 15, 916–918 (1962)CrossRef
26.
G. Rollmann, S. Sahoo, P. Entel, Structural and magnetic properties of Fe-Ni clusters. Phys. Status Solid. 201, 3263 (2004)ADSCrossRef
27.
G. Rollmann, M.E. Gruner, A. Hucht, P. Entel, Shellwise Mackay transformation in iron nanoclusters. Phys. Rev. Lett. 99, 083402 (2007)ADSCrossRef
28.
G. Rollmann, P. Entel, S. Sahoo, Competing structural and magnetic effects in small iron clusters. Comput. Mater. Sci. 35, 275 (2006)CrossRef
29.
H. Jónsson, H.C. Andersen, Icosahedral ordering in the Lennard-Jones liquid and glass. Phys. Rev. Lett. 60, 2295 (1988)ADSCrossRef
30.
M.E. Gruner, G. Rollmann, A. Hucht, P. Entel, Structural and magnetic properties of transition metal nanoparticles from first principles, in Advances in Solid State Physics, vol. 47, ed. by R. Haug (Springer, Berlin, 2008), p. 117
31.
I.M.L. Billas, J.A. Becker, A. Châtelain, W.A. de Heer, Magnetic moments of iron clusters with 25 to 700 atoms and their dependence on temperature. Phys. Rev. Lett. 71, 4067 (1993)ADSCrossRef
32.
I.M.L. Billas, A. Châtelain, W.A. de Heer, Magnetism from the atom to the bulk in iron, cobalt, and nickel clusters. Science 265, 1682 (1994)ADSCrossRef
33.
I.M.L. Billas, A. Châtelain, W.A. de Heer, Magnetism of Fe, Co and Ni clusters in molecular beams. J. Magn. Mat. 168, 64 (1997)ADSCrossRef
34.
H.C. Herper, E. Hoffmann, P. Entel, Ab initio full-potential study of the structural and magnetic phase stability of iron. Phys. Rev. B 60, 3839 (1999)ADSCrossRef
35.
M.L. Tiago, Y. Zhou, M.M.G. Alemany, Y. Saad, J.R. Chelikowsky, Evolution of magnetism in iron from the atom to the bulk. Phys. Rev. Lett. 97, 147201 (2006)ADSCrossRef
36.
M.E. Gruner, G. Rollmann, S. Sahoo, P. Entel, Magnetism of close packed Fe\(_{147}\) clusters. Phase Trans. 79, 701 (2006)CrossRef
37.
R. Ferrando, J. Jellinek, R.L. Johnston, Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem. Rev. 108, 845 (2008)CrossRef
38.
J.M. Montejano-Carrizales, M.P. Iñiguez, J.A. Alonso, Embedded-atom method applied to bimetallic clusters: the Cu-Ni and Cu-Pd systems. Phys. Rev. B 49, 16649 (1994)ADSCrossRef
39.
F. Baletto, C. Mottet, R. Ferrando, Growth simulations of silver shells on copper and palladium nanoclusters. Phys. Rev. B 66, 155420 (2002)ADSCrossRef
40.
J.L. Rousset, A.M. Cadrot, F.J. Cadete Santos Aires, A. Renouprez, P.Mélinon, A. Perez, M. Pellarin, J.L. Vialle, M. Broyer, Study of bimetallic PdPt clusters in both free and supported phases. J. Chem. Phys. 102, 8574 (1995)
41.
D. Zitoun, M. Respaud, M. Fromen, M.J. Casanove, P. Lecante, C. Amiens, B. Chaudret, Magnetic enhancement in nanoscale CoRh particles. Phys. Rev. Lett. 89, 037203 (2002)ADSCrossRef
42.
L.Y. Lu, D. Wang, X.G. Xu, Q. Zhan, Y. Jiang, Enhancement of magnetic properties for FePt nanoparticles by rapid annealing in a vacuum. J. Chem. Phys. 113, 19867 (2009)
43.
M.L. Plumer, E.J. Van, D. Weller (eds.), The physics of ultra-high-density magnetic recording (Springer, Berlin, 2001)
44.
D. Weller, A. Moser, Thermal effect limits in ultrahigh-density magnetic recording. IEEE Trans. Magn. 35, 4423 (1999)ADSCrossRef
45.
U. Wiedwald, L. Han, J. Biskupek, U. Kaiser, P. Ziemann, Preparation and characterization of supported magnetic nanoparticles prepared by reverse micelles. Beilstein J. Nanotechnol. 1, 24 (2010)CrossRef
46.
B. Rellinghaus, S. Stappert, M. Acet, E.F. Wassermann, Magnetic properties of FePt nanoparticles. J. Magn. Magn. Mater. 266, 142 (2003)ADSCrossRef
47.
M.E. Gruner, G. Rollmann, P. Entel, M. Farle, Multiply twinned morphologies of FePt and CoPt nanoparticles. Phys. Rev. Lett. 100, 087203 (2008)ADSCrossRef
48.
A. Dannenberg, M.E. Gruner, P. Entel, First-principles study of the structural stability of L\(1_1\) order in Pt-based alloys. J. Phys. Conf. Ser. 200, 072021 (2010)ADSCrossRef
49.
A. Dannenberg, M.E. Gruner, A. Hucht, P. Entel, Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies. Phys. Rev. B 80, 245438 (2009)ADSCrossRef
50.
P. Gambardella, S. Rusponi, M. Veronese, S.S. Dhesi, C. Grazioli, A. Dallmeyer, I. Cabria, R. Zeller, P.H. Dederichs, K. Kern, C. Carbone, H. Brune, Giant magnetic anisotropy of single cobalt atoms and nanoparticles. Science 300, 1130 (2003)ADSCrossRef
51.
T. Balashov, T. Schuh, A.F. Takács, A. Ernst, S. Ostanin, J. Henk, I. Mertig, P. Bruno, T. Miyamachi, S. Suga, W. Wulfhekel, Magnetic anisotropy and magnetization dynamics of individual atoms and clusters of Fe and Co on Pt(111). Phys. Rev. Lett. 102, 257203 (2009)ADSCrossRef
52.
R. Félix-Medina, J. Dorantes-Dávila, G.M. Pastor, Ground-state magnetic properties of \(Co_{N}\) clusters on Pd(111): spin moments, orbital moments, and magnetic anisotropy. Phys. Rev. B 67, 094430 (2003)ADSCrossRef
53.
S. Rohart, C. Raufast, L. Favre, E. Bernstein, E. Bonet, V. Dupuis, Magnetic anisotropy of \(Co_{x}Pt_{1-{}x}\) clusters embedded in a matrix: influences of the cluster chemical composition and the matrix nature. Phys. Rev. B 74, 104408 (2006)ADSCrossRef
54.
A.N. Andriotis, M. Menon, Orbital magnetism: pros and cons for enhancing the cluster magnetism. Phys. Rev. Lett. 93, 026402 (2004)ADSCrossRef
55.
Š. Pick, V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, W. Hergert, J. Kirschner, P. Bruno, Magnetism and structure on the atomic scale: small cobalt clusters in Cu(001). Phys. Rev. B 70, 224419 (2004)ADSCrossRef
56.
J. Hafner, D. Spišák, Morphology and magnetism of \(Fe_{n}\) clusters \((n=1-9)\) supported on a Pd(001) substrate. Phys. Rev. B 76, 094420 (2007)ADSCrossRef
57.
S. Bornemann, J. Minár, J.B. Staunton, J. Honolka, A. Enders, K. Kern, H. Ebert, Magnetic anisotropy of deposited transition metal clusters. Eur. Phys. J. D 45, 529 (2007)ADSCrossRef
58.
B. Nonas, I. Cabria, R. Zeller, P.H. Dederichs, T. Huhne, H. Ebert, Strongly enhanced orbital moments and anisotropies of adatoms on the Ag(001) surface. Phys. Rev. Lett. 86, 2146 (2001)ADSCrossRef
59.
G.M. Pastor, J. Dorantes-Dávila, S. Pick, H. Dreyssé, Magnetic anisotropy of \(3d\) transition-metal clusters. Phys. Rev. Lett. 75, 326 (1995)ADSCrossRef
60.
R.A. Guirado-López, J.M. Montejano-Carrizales, Orbital magnetism and magnetic anisotropy energy of Co nanoparticles: role of polytetrahedral packing, polycrystallinity, and internal defects. Phys. Rev. B 75, 184435 (2007)ADSCrossRef
61.
L. Fernández-Seivane, J. Ferrer, Magnetic anisotropies of late transition metal atomic clusters. Phys. Rev. Lett. 99, 183401 (2007)ADSCrossRef
62.
P. Błonski, J. Hafner, Magnetic anisotropy of transition-metal dimers: density functional calculations. Phys. Rev. B 79, 224418 (2009)ADSCrossRef
63.
T.O. Strandberg, C.M. Canali, A.H. MacDonald, Transition-metal dimers and physical limits on magnetic anisotropy. Nat. Mater. 6, 648 (2007)ADSCrossRef
64.
D. Fritsch, K. Koepernik, M. Richter, H. Eschrig, Transition metal dimers as potential molecular magnets: a challenge to computational chemistry. J. Comp. Chem. 29, 2210 (2008)CrossRef
65.
J. Kortus, T. Baruah, M.R. Pederson, Magnetic moment and anisotropy in Fe\(_n\)Co\(_m\) clusters. Appl. Phys. Lett. 80, 4193 (2002)ADSCrossRef
66.
J. Hong, R.Q. Wu, First principles determinations of magnetic anisotropy energy of Co nanoclusters. J. Appl. Phys. 93, 8764 (2003)ADSCrossRef
67.
68.
S. Sahoo, A. Hucht, M.E. Gruner, G. Rollmann, P. Entel, A. Postnikov, J. Ferrer, L. Fernández-Seivane, M. Richter, D. Fritsch, S. Sil, Magnetic properties of small Pt-capped Fe, Co., and Ni clusters: a density functional theory study. Phys. Rev. B 82, 054418 (2010)ADSCrossRef
69.
L. Néel, The surface anisotropy of ferromagnetic substances. C. R. Acad. Sci. Paris 237, 1468 (1953)MATH
70.
L. Néel, Surface magnetic anisotropy and orientational superstructures. J. Phys. Radium 15, 225 (1954)MATHCrossRef
71.
S.V. Halilov, A. Ya, Perlov, P. M. Oppeneer, A. N. Yaresko, and V. N. Antonov, Magnetocrystalline anisotropy energy in cubic Fe, Co., and Ni: applicability of local-spin-density theory reexamined. Phys. Rev. B 57, 9557 (1998)ADSCrossRef
72.
M.A. Uijttewaal, T. Hickel, J. Neugebauer, M.E. Gruner, P. Entel, Understanding the phase transitions of the Ni\(_2\)MnGa magnetic shape memory system from first principles. Phys. Rev. Lett. 102, 035702 (2009)ADSCrossRef
73.
S.I. Sanchez, L.D. Menard, A. Bram, J.H. Kang, M.W. Small, R.G. Nuzzo, A.I. Frenkel, The Emergence of nonbulk properties in supported metal clusters: negative thermal expansion and atomic disorder in Pt nanoclusters supported on \(\gamma \)-Al\(_2\)O\(_3\). J. Am. Chem. Soc. 131, 7040 (2009)CrossRef
74.
B. Roldan Cuenya, A.I. Frenkel, S. Mostafa, F. Behafarid, J.R. Croy, L.K. Ono, Q. Wang, Anomalous lattice dynamics and thermal properties of supported size- and shape-selected Pt nanoparticles. Phys. Rev. B 82, 155450 (2010)ADSCrossRef
Metadata
Title
Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles
Authors
Sanjubala Sahoo
Markus E. Gruner
Alfred Hucht
Georg Rollmann
Peter Entel
Copyright Year
2012
Publisher
Springer Berlin Heidelberg
Book
Nanoparticles from the Gasphase

Print ISBN: 978-3-642-28545-5

Electronic ISBN: 978-3-642-28546-2

Copyright Year: 2012

DOI
https://doi.org/10.1007/978-3-642-28546-2_3

Premium Partners

    Image Credits