ISSN:
1434-6079
Keywords:
PACS: 36.40.-c Atomic and Molecular Clusters – 36.40.Cg Electronic Properties of Clusters – 61.46.+w Clusters, Nanoparticles and Nanocrystalline Materials
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract. Gold nanoclusters with disordered and ordered structures are obtained as the lowest-energy configurations of the cluster potential energy surface (PES) by unconstrained dynamical and genetic/symbiotic optimization methods using an n-body Gupta potential and first-principle calculations [Phys. Rev. Lett. 81, 1600 (1998)]. In this paper, we report the distribution of lowest-energy minima which characterize the PES of the Au38 cluster, and a comparison of structural and thermal stability properties among several representative isomers is presented. Coexistence among different cluster isomeric structures is observed at temperatures around 250 K. The structure factor calculated from the most stable (lowest-energy) amorphous-like cluster configuration is in better agreement with the X-ray powder-diffraction experimental measurements than those calculated from ordered structures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050428
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