Ab initio pseudopotential study of cluster growth of coinage metal telluride clusters Aun Tem

Q. M. Surong, H. J. Yan, F.M. Liu, Y. F. Zhao
2010 The Journal of Atomic and Molecular Sciences  
The geometries of the lowest-lying isomers of small Au n Te m (n, m=1, 2) clusters are determined through the MP2 method. The aspect of gold-telluride interaction, the electron correlation and relativistic effects on geometry, and cluster growth are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the gold-telluride interaction is strong enough to modify the known pattern of bare gold clusters. The electron correlation and relativistic effects are responsible not
more » ... y for gold-gold attraction but also for additional gold-telluride interaction. Both electron correlation and relativistic effects are essential for determining the geometry and cluster growth of coinage metal telluride compound clusters Au n Te m . 36.40.Mr, 71.15.Mb, 71.15.Rf PACS:
doi:10.4208/jams.110209.112709a fatcat:5w6bcuw3cfdzpmu5hsavejcvfa