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Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters

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Abstract

We report a study of magnetic, electronic and structural properties of free standing Fe x Co y Ni z clusters with x + y + z = 7 using density functional theory. We analyze the dependence of the structural phase diagram, the local magnetic moments and the geometrical properties of these ternary clusters as a function of the concentration in the whole concentration range. We also introduce and test an alternative definition of the chemical order based on bond order descriptors. A reactivity and stability study is performed by computing electronic properties such as the (vertical) ionization potential, electron affinity, electronegativity and band gap. Calculation of condensed Fukui indexes using 3D-space analysis atomic definitions is carried out in order to predict the most favorable adsorption sites toward electron donor species.

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References

  1. Sun S, Murray CB, Weller D, Folks L, Moser A (2000) Science 287:1989

    Article  CAS  Google Scholar 

  2. Billas IML, Chatêlain A, de Heer WA (1994) Science 265:1682

    Article  CAS  Google Scholar 

  3. Bucher JP, Douglass DC, Bloomfield LA (1991) Phys Rev Lett 66:3052

    Article  CAS  Google Scholar 

  4. Apsel SE, Emmert JW, Deng J, Bloomfield LA (1996) Phys Rev Lett 76:1441

    Article  CAS  Google Scholar 

  5. Diéguez O, Alemany MMG, Rey C, Ordejón P, Gallego LJ (2001) Phys Rev B 63:205407

    Article  Google Scholar 

  6. Xie Z, Ma QM, Liu Y, Li YC (2005) Phys Lett A 342:459

    Article  CAS  Google Scholar 

  7. Ma QM, Xie Z, Wang J, Liu Y, Li YC (2006) Phys Lett A 358:289

    Article  CAS  Google Scholar 

  8. Ma QM, Xie Z, Wang J, Liu Y, Li YC (2007) Solid State Commun 142:114

    Article  CAS  Google Scholar 

  9. Castro M, Jamorski C, Salahub DR (1997) Chem Phys Lett 271:133

    Article  CAS  Google Scholar 

  10. Zhen L, Gong YX, Jiang JT, Shao WZ (2008) J Appl Phys 104:034312

    Article  Google Scholar 

  11. Li XG, Chiba A, Takahashi S (1997) J Magn Magn Mater 170:339

    Article  CAS  Google Scholar 

  12. Mpourmpakis G, Froudakis GE, Andriotis AN, Menon M (2005) . Phys Rev B 72:104417

    Article  Google Scholar 

  13. Aguilera-Granja F, Vega A (2009) Phys Rev B 79:144423

    Article  Google Scholar 

  14. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York,

    Google Scholar 

  15. Hohenberg P, Kohn W (1964) Phys Rev 136:B864

    Article  Google Scholar 

  16. Rollmann G, Sahoo S, Entel P (2004) Phys Stat Sol (a) 201:3263

    Article  CAS  Google Scholar 

  17. Nakazawa T, Igarashi T, Tsuru T, Kaji Y (2009) CMS 46:367

    CAS  Google Scholar 

  18. Toneguzzo P, Viau G, Acher O, Vincent FF, Fiévet F (1998) Adv Mater 10:1032

    Article  CAS  Google Scholar 

  19. Meshcheryakov VF, Fetisov YK, Stashkevich AA, Viau G (2008) J Appl Phys 104:063910

    Article  Google Scholar 

  20. Guzmán-Ramírez G, Robles J, Vega A, Aguilera-Granja F (2011) J Chem Phys 134:054101

    Article  Google Scholar 

  21. Datta S, Kabir M, Ganguly S, Sanyal B, Saha-Dasgupta T, Mookerjee A (2007) Phys Rev B 76:014429

    Article  Google Scholar 

  22. Rollmann G, Entel P, Sahoo S (2006) Comput Mat Sci 35:275

    Article  CAS  Google Scholar 

  23. Guzmán-Ramírez G, Aguilera-Granja F, Robles J (2010) Eur Phys J D 57:49

    Article  Google Scholar 

  24. Becke AD (1988) Phys Rev A 38:3098

    Article  CAS  Google Scholar 

  25. Perdew JP, Wang Y (1992) Phys Rev B 45:13244

    Article  Google Scholar 

  26. Wang Y, Perdew JP (1991) Phys Rev B 43:8911

    Article  Google Scholar 

  27. Dolg M, Wedig U, Stoll H, Preuss H (1987) J Chem Phys 86:866

    Article  CAS  Google Scholar 

  28. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr., Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision D.02, Gaussian, Inc., Wallingford

  29. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865

    Article  CAS  Google Scholar 

  30. Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejón P, Sánchez-Portal D (2002) J Phys Condens Mater 14:2745

    Article  CAS  Google Scholar 

  31. Becke AD (1988) J Chem Phys 88:2547

    Article  CAS  Google Scholar 

  32. Matito E, Solà M, Salvador P, Duran M (2007) Faraday Discuss 135:325

    Article  CAS  Google Scholar 

  33. Bader R (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford

    Google Scholar 

  34. Ferrando R, Jellinek J, Johnston RL (2008) Chem Rev 108:845

    Article  CAS  Google Scholar 

  35. Ducastelle F (1991) Order and phase stability in alloys. North Holland, Amsterdam

    Google Scholar 

  36. Page RH, Gudeman CS (1990) J Opt Soc Am B 7:1767

    Google Scholar 

  37. Scheer M, Brodie CA, Bilodeau RC, Haugen HK (1998) Phys Rev A 58:2051

    Article  CAS  Google Scholar 

  38. Leopold DG, Lineberger WC (1986) J Chem Phys 85:51

    Article  CAS  Google Scholar 

Download references

Acknowledgments

JR and PS are grateful to the Research Executive Agency of the European Research Council for financial support through the PIRSES-GA-2009-247671 project of the FP7-PEOPLE-2009-IRSES program. PS acknowledges financial help by the Spanish MICINN Project No. CTQ2011-23441/BQU. FA-G acknowledges financial support from PROMEP-SEP-CA230, CONACyT 162351 and Ministerio de Educación, Cultura y Deporte, Ref. SAB2011-0024, Spain. GG-R acknowledges the CONACyT postdoctoral fellowship (proyecto 138455).

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Authors and Affiliations

  1. Departamento de Química, Centro Universitario de Ciencias Exactas e Ingenierías, Universidad de Guadalajara, Guadalajara, 44430, Mexico

    Gregorio Guzmán-Ramírez

  2. Institut de Química Computacional i Departament de Química, Universitat de Girona, 17071, Girona, Spain

    Pedro Salvador

  3. Departamento de Farmacia, Universidad de Guanajuato, Guanajuato, 36050, Mexico

    Juvencio Robles

  4. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011, Valladolid, Spain

    Andrés Vega

  5. Instituto de Física ”Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, San Luis Potosi, 78000, Mexico

    Faustino Aguilera-Granja

Authors
  1. Gregorio Guzmán-Ramírez
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  2. Pedro Salvador
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  3. Juvencio Robles
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  4. Andrés Vega
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  5. Faustino Aguilera-Granja
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Correspondence to Gregorio Guzmán-Ramírez.

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Guzmán-Ramírez, G., Salvador, P., Robles, J. et al. Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters. Theor Chem Acc 132, 1318 (2013). https://doi.org/10.1007/s00214-012-1318-4

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  • DOI: https://doi.org/10.1007/s00214-012-1318-4

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