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Global minimum structures, stability and electronic properties of small NixSny (x + y ≤ 5) bimetallic clusters; a DFT study

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Abstract

We report DFT calculations about the global minimum structures, stability and electronic properties of small free Ni x Sn y nanoalloys (x + y ≤ 5), by using the free SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer geometries with high coordination and show significant variations as compared to lower energies structures of the pure clusters. The excess energy reveals a favorable mixing of the constituent atoms for all the clusters studied here. The electronic behavior is analyzed through the ionization potential, electron affinity and hardness.

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References

  1. A. Lyalin, A.V. Solov’yov, W. Greiner, Phys. Rev. A 74, 043201 (2006)

    Article  ADS  Google Scholar 

  2. A.N. Popova, Y.A. Zaharov, V.M. Pugachev, Mater. Lett. 74, 173 (2012)

    Article  Google Scholar 

  3. Li-Feng Cui, Xin Huang, Lei-Ming Wang, Jun Li, Lai-Sheng Wang, Angew. Chem. 119, 756 (2007)

    Article  Google Scholar 

  4. F. Delogu, J. Phys. Chem. C 113, 17059 (2009)

    Article  Google Scholar 

  5. Z.J. Wu, Z.M. Su, J. Chem. Phys. 124, 184306 (2006)

    Article  ADS  Google Scholar 

  6. V. Kumar, A.K. Singh, Y. Kawazoe, Nano Lett. 4, 677 (2004)

    Article  ADS  Google Scholar 

  7. Zhao Wen-Jie, Yang Zhi, Yan Yu-Li, Lei Xue-Ling, Ge Gui-Xian, Wang Qing-Lin, Luo You-Hua, Acta Phys. Sin. 56, 2596 (2007)

    Google Scholar 

  8. S. Shamai, M. Pasternak, H. Micklitz, Phys. Rev. B 26, 3031 (1982)

    Article  ADS  Google Scholar 

  9. M.D. Deshpande, Swapna Roy, D.G. Kanhere, Phys. Rev. B 76, 195423 (2007)

    Article  ADS  Google Scholar 

  10. M.M. Guillet-Kunnath, A. Muñoz-Castro, S.C. Sevov, Chem. Commun. 48, 3524 (2012)

    Article  Google Scholar 

  11. S. Ramos de Debiaggi, C. Deluque Toro, G.F. Cabeza, A. Fernández Guillermet, J. Alloys Compd. 576, 302 (2013)

    Article  Google Scholar 

  12. J.W. Shabaker, D.A. Simonetti, R.D. Cortright, J.A. Dumesic, J. Catalysis 231, 67 (2005)

    Article  Google Scholar 

  13. M. Finetti, E.E. Ottavianelli, R. Pis Diez, A.H. Jubert, Comput. Mat. Sci. 25, 363 (2002)

    Article  Google Scholar 

  14. M. Finetti, E.E. Ottavianelli, R. Pis Diez, A.H. Jubert, Comput. Mater. Sci. 20, 57 (2001)

    Article  Google Scholar 

  15. M. Finetti, G. Céliz, E.E. Ottavianelli, A. Jubert, R. Pis Diez, Comput. Mater. Sci. 65, 494 (2012)

    Article  Google Scholar 

  16. V.H. Shewale, M.D. Deshpande, D.G. Kanhere, Pramana J. Phys. 73, 699 (2009).

    Article  ADS  Google Scholar 

  17. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J.M. Soler, Phys. Stat. Sol. B 215, 809 (1999)

    Article  ADS  Google Scholar 

  18. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)

    Article  ADS  Google Scholar 

  19. L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)

    Article  ADS  Google Scholar 

  20. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  21. S.K. Nayak, S.N. Khanna, B.K. Rao, P. Jena, J. Chem. Phys. A 101, 1072 (1997)

    Article  Google Scholar 

  22. T. Futschek, J. Hafner, M. Marsman, J. Phys.: Condens. Matter 18, 9703 (2006)

    ADS  Google Scholar 

  23. M. Calleja, C. Rey, M.M. Alemany, I.J. Gallego, P. Ordejón, D. Sánchez-Portal, E. Artacho, J.M. Soler, Phys. Rev. B 60, 2020 (1999)

    Article  ADS  Google Scholar 

  24. J.C. Pinegar, J.D. Langenberg, C.A. Arrington, E.M. Spain, M.D. Morse, J. Chem. Phys. 102, 666 (1995)

    Article  ADS  Google Scholar 

  25. M.D. Morse, G.P. Hansen, P.R.R. Langridge-Smith, Lan-Sun Zheng, M.E. Geusic, D.L. Michalopoulos, R.E. Smalley, J. Chem. Phys. 80, 5400 (1984)

    Article  ADS  Google Scholar 

  26. V.G. Grigoryan, M. Springborg, Phys. Rev. B 70, 205415 (2004)

    Article  ADS  Google Scholar 

  27. M. Castro, C. Jamorski, D.R. Salahub, Chem. Phys. Lett. 271, 133 (1997)

    Article  ADS  Google Scholar 

  28. M.C. Michelini, R. Pis Diez, A.H. Jubert, Int. J. Quantum Chem. 85, 22 (2001)

    Article  Google Scholar 

  29. F.A. Reuse, S.N. Khanna, Chem. Phys. Lett. 234, 77 (1995)

    Article  ADS  Google Scholar 

  30. C.C. Yang, S. Li, J. Phys. Chem. C 113, 14207 (2009)

    Article  Google Scholar 

  31. B. Assadollahzadeh, S. Schäfer, P. Schwerdtfeger, J. Comput. Chem. 31, 929 (2010)

    Google Scholar 

  32. C. Majumder, V. Kumar, H. Mizuseki, Y. Kawazoe, Phys. Rev. B 64, 233405 (2001)

    Article  ADS  Google Scholar 

  33. K.A. Gingerich, A. Desideri, D.L. Cocke, J. Chem. Phys. 62, 731 (1975)

    Article  ADS  Google Scholar 

  34. V.E. Bondybey, M. Heaven, T.A. Miller, J. Chem. Phys. 78, 3593 (1983)

    Article  ADS  Google Scholar 

  35. G. Meloni, W.R. Schmude Jr., J.E. Kingcade Jr., K.A. Gingerich, J. Chem. Phys. 113, 1852 (2000)

    Article  ADS  Google Scholar 

  36. M. Harb, F. Rabilloud, D. Simon, J. Phys. Chem. A 111, 7726 (2007)

    Article  Google Scholar 

  37. N. Sathiyamoorthy Venkataramanan, R. Sahara, H. Mizuseki, Y. Kawazoe, J. Phys. Chem. A 114, 5049 (2010)

    Article  Google Scholar 

  38. K. Balasasubramanian, K.S. Pitzer, J. Chem. Phys. 78, 321 (1983)

    Article  ADS  Google Scholar 

  39. M.K. Harbola, Proc. Natl. Acad. Sci. USA 89, 1036 (1992)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. DICIM, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000, San Luis Potosí, S.L.P., México

    Elisa Marina Sosa-Hernández

  2. Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000, San Luis Potosí, S.L.P., México

    Juan Martin Montejano-Carrizales

  3. Departamento de Física, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000, San Luis Potosí, S.L.P., México

    Pedro Gilberto Alvarado-Leyva

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  1. Elisa Marina Sosa-Hernández
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  2. Juan Martin Montejano-Carrizales
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  3. Pedro Gilberto Alvarado-Leyva
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Correspondence to Juan Martin Montejano-Carrizales.

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Sosa-Hernández, E., Montejano-Carrizales, J. & Alvarado-Leyva, P. Global minimum structures, stability and electronic properties of small NixSny (x + y ≤ 5) bimetallic clusters; a DFT study. Eur. Phys. J. D 70, 208 (2016). https://doi.org/10.1140/epjd/e2016-70200-0

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