Abstract
The geometries, stabilities, electronic and magnetic properties of Au n Sc m (n + m = 6) clusters have been systematically investigated using density functional theory. The lowest energy structures of Au n Sc m clusters are mostly 3D structures, and the bonding strength is arranged in the order of Au-Sc > Sc-Sc > Au-Au. The calculated electronic properties reveal that the reactive activity of Au n Sc m clusters towards small molecules is higher than that of pure gold cluster. Au4Sc2 cluster may be a fairly good catalyst with higher stability and smaller HOMO-LUMO gap. Mulliken population analysis and electron deformation density show that ionic bond and covalent bond exist in the Au n Sc m clusters. The total magnetic moments of Au n Sc m clusters vary with the composition ratio of Sc to Au. At m ≤ 3, the total magnetic moments of Au n Sc m clusters are quenched, which is correlated with the charge transfer and hybridization between Au and Sc.
Similar content being viewed by others
References
H. Yasuda, H. Mori, Phys. Rev. Lett. 69, 3747 (1992)
B. Pauwels, G. van Tendeloo, E. Zhurkin, M. Hou, G. Verschoren, L. Theil-Kuhn, W. Bouwen, P. Lievens, Phys. Rev. B 63, 165406 (2001)
T. Shibata, B.A. Bunker, Z. Zhang, B. Meisel, C.F. Vardeman II, J.D. Gezelter, J. Am. Chem. Soc. 124, 11989 (2002)
H. Tada, F. Suzuki, S. Ito, T. Akita, K. Tanaka, T. Kawahara, H. Kobayashi, J. Phys. Chem. B 106, 8714 (2002)
L.Y. Cao, L.M. Tong, P. Diao, T. Zhu, Z.F. Liu, Chem. Mater. 16, 3239 (2004)
H.P. Mao, H.Y. Wang, Z.H. Zhu, Y.J. Tang, Acta Phys. Sin. 55, 4542 (2006)
H.Y. Wang, X.H. Shen, Z.Y. Wang, Z.H. Zhu, Acta Phys. Sin. 54, 3565 (2005)
S. Chrétien, S.K. Buratto, H. Metiu, Curr. Opin. Solid State Mater. Sci. 11, 62 (2007)
K. Koszinowski, D. Schröder, H. Schwarz, Chem. Phys. Chem. 4, 1233 (2003)
H. Häkkinen, S. Abbet, A. Sanchez, U. Heiz, U. Landman, Angew. Chem. Int. Ed. 42, 1297 (2003)
D.M. Popolan, M. Ner, R. Mitric, T.M. Bernhardt, V.B. Koutecký, Phys. Chem. Chem. Phys. 12, 7865 (2010)
D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005)
M. Zhang, L.M. He, L.X. Zhao, X.J. Feng, Y.H. Luo, J. Phys. Chem. C 113, 21014 (2009)
S. Neukermans, E. Janssens, H. Tanaka, R.E. Silverans, P. Lievens, Phys. Rev. Lett. 90, 033401 (2003)
M.B. Torres, Phys. Rev. B 71, 155412 (2005)
G. Kresse, J. Hafner, Phys. Rev. B 48, 13115 (1993)
G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
B. Delley, J. Chem. Phys. 92, 508 (1990)
H. Häkkinen, M. Moseler, U. Landman, Phys. Rev. Lett. 89, 033401 (2002)
J. Li, X. Li, H.J. Zhai, L.S. Wang, Science 299, 864 (2003)
X. Gu, M. Ji, S.H. Wei, X.G. Gong, Phys. Rev. B 70, 205401 (2004)
R.S. Mulliken, J. Chem. Phys. 23, 1841 (1955)
D.M. Deaven, K.M. Ho, Phys. Rev. Lett. 75, 288 (1995)
L.W. Sai, L.L. Tang, J.J. Zhao, J. Wang, V. Kumar, J. Chem. Phys. 135, 184305 (2011)
R.C. Weast, CRC Handbook of Chemistry and Physics (CRC Press, Cleveland, 1974)
J. Babiskin, J.R. Anderson, in American Institute of Physics Handbook (McGraw-Hill, New York, 1972)
M. Moskovits, D.P. DiLella, W.J. Limm, J. Chem. Phys. 80, 626 (1984)
K.A. Gingerich, Faraday Symp. Chem. Soc. 14, 109 (1980)
Z.J. Wu, Chem. Phys. Lett. 406, 24 (2005)
A. Deka, R.C. Deka, J. Mol. Struct. Theochem 870, 83 (2008)
G.F. Wu, J.L. Wang, Y.M. Lu, M.L. Yang, J. Chem. Phys. 128, 224315 (2008)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
J.L. Wang, G.H. Wang, J.J. Zhao, Phys. Rev. B 66, 035418 (2002)
D. Die, X.Y. Kuang, J.J. Guo, B.X. Zheng, J. Mol. Struct. Theochem 902, 54 (2009)
E. Janssens, H. Tanaka, S. Neukermans, R.E. Silverans, P. Lievens, Phys. Rev. B 69, 085402 (2004)
G.F. Zhao, Z. Zeng, J. Chem. Phys. 125, 014303 (2006)
M. Okumura, Y. Kitagawa, M. Haruta, K. Yamaguchi, Appl. Catal. A: Gen. 291, 37 (2005)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Ge, GX., Yan, HX., Jing, Q. et al. Structures and properties of AunScm (n + m = 6) clusters. Eur. Phys. J. D 67, 116 (2013). https://doi.org/10.1140/epjd/e2013-30544-5
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2013-30544-5