Abstract
All-electron scalar relativistic calculations on Au5X (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) clusters have been performed by using density functional theory with the generalized gradient approximation. Our calculation results indicate that all the lowest energy geometries of Au5X clusters have planar structures; the doped X atoms prefer to occupy the fourfold coordination site. Except Au5Fe, Au5Co and Au5Zn, for other clusters including pure Au6 cluster, the HOMO are delocalized obviously with a contribution from all atoms in the cluster. On the contrary, the electron localization in Au5Zn is very strong resulting in the least stability of this cluster. Au5Cu cluster with six delocalized electrons being defined as magic number for two-dimensional system has the largest VIP and deepest HOMO energy level. With the substitution Au for X atoms, the metallicity of all Au5X clusters is reinforced.
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References
H Hakkinen and U Landman Phys. Rev. B62 2287 (2000)
V Bonacic-Koutecky, J Burda, R Mitric and M Ge J. Chem. Phys. 117 3120 (2002)
H Myoung, M Ge, B R Sahu, P Tarakeswar and K S Kim J. Chem. Phys. 107 9994 (2003)
E M Fernandez, J M Soler, L L Garzon and C Balbas Phys. Rev. B70 165403 (2004)
P Pyykko and N Runeberg Angew. Chem., Int. Ed. 41 2174 (2002)
X Li, B Kiran, J Li, H J Zhai and L S Wang Angew. Chem., Int. Ed. 41 4786 (2002)
E Janssens, H Tanaka, S Neukermans, R E Silverans and P Lievens New J. Phys. 5 46 (2003)
E Janssens, H Tanaka, S Neukermans, R E Silverans and P Lievens Phys. Rev. B69 085402 (2004)
S Neukermans, E Janssens, H Tanaka, R E Silverans and P Lievens Phys. Rev. Lett. 90 033401 (2003)
H Tanaka, S Neukermans, E Janssens, R E Silverans and P Lievens J. Am. Chem. Soc. 125 2862 (2003)
M B Torres, E M Fernández and L C Balbás Phys. Rev. B71 155412 (2005)
A A Rusakov and A Zaitsevskii Cent. Eur. J. Phys. B6 771 (2008)
S Gilb, P Weis, F Furche, R Ahlrichs and M M Kappes J. Chem. Phys. 116 4094 (2002)
P K Jain Struct. Chem. 16 421 (2005)
S N Datta, C S Ewig and J R VanWazer Chem. Phys. Lett. 57 83 (1978)
Y S Lee, W C Ermler and K S Pitzer J. Chem. Phys. 67 5861 (1977)
H Orita, N Itoh and Y Inada Chem. Phys. Lett. 384 271 (2004)
Y S Lee and A D McLean J. Chem. Phys. 76 735 (1982)
S N Datta and C S Ewig Chem. Phys. Lett. 85 443 (1982)
D M Deaven and K M Ho Phys. Rev. Lett. 75 288 (1998)
G H Wang Progress in Physics 20 251 (2000)
S Darby, V Thomas and M Jones J. Chem. Phys. 116 1536 (2002)
G Apai, J F Hamilton, J Stohr and A Thompson Phys. Rev. Lett. 43 165 (1979)
M E Eberhart, R C Handley and K H Johnson Phys. Rev. B29 1097 (1984)
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Kuang, Xj., Wang, Xq. & Liu, Gb. All-electron relativistic calculation on Au5X (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) clusters. Indian J Phys 84, 245–256 (2010). https://doi.org/10.1007/s12648-010-0016-0
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DOI: https://doi.org/10.1007/s12648-010-0016-0