377 232Ĭotton F A, Wilkinson G, Murillo C and Bochmann M 1999 In Advanced Inorganic Chemistry (New York: John Wiley & Sons) A 312 232įrommen C, Wilde G and Rösner H 2004 J. 238 280Īsaka K, Hirotsu Y and Tadaki T 2001 Mater. Rzigalinski B A and Strobl J S 2009 Toxicol. Seoudi R, Elokr M, Shabaka A and Sobhi A 2008 Physica B 403 152 17 114įrischmann P D and MacLachlan M J 2007 Chem. 12 1992ĭindulkar S D, Reddy M V and Jeong Y T 2012 Catal. Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Janssens E, Tanaka H, Neukermans S, Silverans R E and Lievens P 2003 New J. Van De Walle J, Tarento R and Joyes P 1999 Surf. Hirabayashi S, Ichihashi M, Kawazoe Y and Kondow T 2012 J. Neumaier M, Weigend F, Hampe O and Kappes M M 2008 Faraday Discuss 138 393 90 33401įernández E, Torres M and Balbás L 2009 Eur. Neukermans S, Janssens E, Tanaka H, Silverans R and Lievens P 2003 Phys. Torres M, Fernández E and Balbás L 2005 Phys. Wang L M, Pal R, Huang W, Zeng X C and Wang L S 2010 J. A 114 10726ĭavid J, Guerra D and Restrepo 2012 Chem. C 116 14071ĭavid J, Guerra D, Hadad C and Restrepo 2010 J. Li X, Kuznetsov A E, Zhang H F, Boldyrev A I and Wang L S 2001 Science 291 859 Au–Cd bonds of Au nCd clusters are weaker and have more obviously ionic-like characteristics than the corresponding Au–Au bonds of Au n+1. Additionally, 4 d valence electrons orbital of impurity Cd atom in Au nCd hardly joins in the orbital interactions compared with 5 d valence electrons of corresponding Au atom in Au n+1. The fragmentation energies, second-order difference of energies, the highest occupied–lowest unoccupied molecular orbital gaps and chemical hardness of Au nCd and Au n+1 exhibit a pronounced even–odd alternations phenomenon in the reverse order This result indicates that the geometrical, electronic and chemical stabilities of Au nCd with even number of valence electrons are higher than those of the neighbouring Au nCd with odd number of valence electrons and corresponding Au n+1 with odd number of valence electrons. Especially, all the lowest-energy structures of Au nCd ( n =1 −12) clusters are inclined to be planar geometries with slight distortion, in which the dopant Cd atom has higher coordination at n =2–6, but lower coordination at n =7–12. Low-lying energy structures include two-dimensional and three-dimensional geometries. We systematically studied the geometrical structures, relative stabilities, electronic properties and chemical hardness of Au nCd ( n =1–12) clusters based on the framework of the density functional theory using relativistic all-electron methods.
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