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Density Functional Theory study of the low-energy electronic structures and properties of small gold clusters : Zigzag gold nanoclusters | | Prashant K. Jain
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31 Aug 2005 | | Journal: | Prashant K. Jain, A DFT-based study of the low-energy electronic structures and properties of small gold clusters, Structural Chemistry, 16(4), 2005, 421-426 | | Subject: | Other | cond-mat.other | | Abstract: | Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate geometries were performed for each cluster size, so as to determine a number of possible low-energy isomers for each size. Along with the lowest-energy structures, metastable structures were obtained for many cluster sizes. Interestingly, a metastable planar zigzag arrangement of Au atoms was obtained for every cluster size n > = 5. The stable electronic structure, binding energy, relative stability and HOMO-LUMO gap for the lowest-energy isomer were calculated for each cluster size. Variation of the electronic properties with size is investigated in this paper and compared with experimental results and other calculations. | | Source: | arXiv, cond-mat/0508776 | | Services: | Forum | Review | PDF | Favorites | |
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