Abstract
We report the results of DFT calculations wich were performed to investigate equilibrium structures, electronic properties and stability of small free Fe x Sn y clusters with x + y ≤ 5 within the framework of density functional theory as implemented in SIESTA code. We find that optimized structures of these binary clusters prefer geometries with high coordinations and show significant variations as compared to that of the pure clusters; all the clusters show magnetic behavior independently of the Fe concentration, the antiferromagnetic-like coupling betwen Fe-Sn is present generally. Also the electronic behavior is analized through the ionization potential, the electron affinity, the hardness and the HOMO-LUMO gap.
Graphical abstract
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
J.H. Sinfelt, Bimetallic Catalysts: Discoveries, Concepts and Applications (Wiley, New York, 1983)
K.C. Taylor, Automobile Catalytic Converters (Springer, New York, 1984)
L. Ferrando, J. Jellinek, R.L. Johnston, Chem. Rev. 108, 845 (2008).
J.M. Montejano-Carrizales, F. Aguilera-Granja, J.L. Morán-Lopéz, Eur. Phys. J. D 64, 53 (2011)
Z.J. Wu, Z.M. Su, J. Chem. Phys. 124, 184306 (2006)
W.J. Zhao et al., Acta Physica Sinica 56, 2596 (2007)
A. Hütten et al., J. Magn. Magn. Mater. 293, 93 (2005)
R. Pal et al., J. Am. Chem. Soc. 131, 3396 (2009)
V. Kumar, A.K. Singh, Y. Kawazoe, Nano Lett. 4, 677 (2004)
Li Feng Chui et al., Angew Chem. 119, 756 (2007)
F. Delogu, J. Phys. Chem. C 113, 17059 (2009)
S. Shamai, M. Pasternak, H. Micklitz, Phys. Rev. B 26, 3031 (1982)
E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, J.M. Soler, Phys. Stat. Sol. 215, 809 (1999)
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
L. Kleinman, D.M. Billander, Phys. Rev. Lett. 48, 1425 (1982)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
J. Izquierdo, A. Vega, L.C. Balbas, D. Sánchez-Portal, J. Junquera, E. Artacho, J.M. Soler, P. Ordejon, Phys. Rev. B 63, 13639 (2000)
A. Lyalin, A.V. Solov’yov, W. Greiner, Phys. Rev. A 74, 043201 (2006)
B. Assadollahzadeh, S. Schafer, P. Schwerdtfeger, J. Comput. Chem. 31, 929 (2010)
K. Balasasubramanian, K.S. Pitzer, J. Chem. Phys. 78, 321 (1983)
A.A. Shvartsburg, M.F. Jarrold, Phys. Rev. A 60, 1235 (1999)
O. Díeguez, M.M.G. Alemany, C. Rey, P. Ordejón, L.J. Gallego, Phys. Rev. B 63, 205407 (2001)
Q.-Ma, Z. Xie, J. Wang, Y.-Ch. Li, Solid. State. Commun. 142, 114 (2007)
H. Purdum, P.A. Montano, G.K. Shenoy, T. Morrison, Phys. Rev. B 25, 4412 (1982)
P.A. Montano, G.K. Shenoy, Solid State Commun. 35, 53 (1980)
C.C. Yang, S. Li, J. Phys. Chem. C 113, 14207 (2009)
C. Majumder, V. Kumar, H. Mizuseki, Y. Kawazoe, Phys. Rev. B 64, 233405 (2001)
K.A. Gingerich, A. Desideri, D.L. Cocke, J. Chem. Phys. 62, 731 (1975)
V.E. Bondybey, M. Heaven, T.A. Miller, J. Chem. Phys. 78, 3593 (1983)
G. Meloni, W.R. Schmude Jr., J.E. Kingcade Jr., K.A. Gingerich, J. Chem. Phys. 113, 1852 (2000)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Sosa-Hernández, E.M., Montejano-Carrizales, J.M. & Alvarado Leyva, P.G. Geometrical shapes, stabilities and electronic behavior of small FexSny (x + y ≤ 5) atomic clusters. Eur. Phys. J. D 69, 212 (2015). https://doi.org/10.1140/epjd/e2015-60116-6
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2015-60116-6