Density Functional Theory study of the low-energy electronic structures and properties of small gold clusters : Zigzag gold nanoclusters
| dc.creator | Jain, Prashant K. | |
| dc.date | 2005-08-31 | |
| dc.date | 2006-03-09 | |
| dc.date.accessioned | 2026-07-07T06:41:40Z | |
| dc.date.available | 2026-07-07T06:41:40Z | |
| dc.description | 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. | |
| dc.description | 3 figures, 1 table | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0508776 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0508776 | |
| dc.identifier | 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 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/101753 | |
| dc.subject | Other Condensed Matter | |
| dc.title | Density Functional Theory study of the low-energy electronic structures and properties of small gold clusters : Zigzag gold nanoclusters | |
| dc.type | text |