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Ab initio study of AunIr (n = 1–8) clusters

✍ Scribed by Ji-Xian Yang; Jian-Jun Guo; Dong Die

Book ID
104016734
Publisher
Elsevier
Year
2011
Tongue
English
Weight
485 KB
Volume
963
Category
Article
ISSN
2210-271X

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✦ Synopsis

The density functional method PW91P86 with relativistic effective core potentials (RECP) and LANL2DZ basis set have been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of iridium-doped gold clusters, Au n Ir (n = 1-8). Several low-lying isomers were determined. The results indicate that the ground-state Au n Ir, n = 1-8, clusters have planar structures except for n = 7. The stability trend of the Au n Ir clusters shows that even-numbered Au n Ir clusters are relatively more stable than the neighbouring odd-numbered ones, and indicating the Au 2 Ir clusters are magic cluster with high chemical stability.

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