Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations
| dc.creator | Fernandez, Eva M. | |
| dc.creator | Soler, Jose M. | |
| dc.creator | Balbas, L. C. | |
| dc.date | 2006-06-07 | |
| dc.date.accessioned | 2026-07-07T07:12:31Z | |
| dc.date.available | 2026-07-07T07:12:31Z | |
| dc.description | We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation functional we use both the generalized gradient (GGA) and the local density (LDA) approximations. We find that planar Au_n structures, with up to n = 11, have lower energy than the three-dimensional isomers only with scalar-relativistic pseudopotentials and the GGA. In all other calculations, with more than 6 or 7 noble metal atoms, we obtain three dimensional structures. In the total energy balance, kinetic energy favors planar and cage structures, while xc-energy favors 3D structures. As a second step, we construct cluster structures having only surface atoms with Oh, Td, and Ih symmetry. Then we select those with 2(l+1)**2 electrons (with l integer), which correspond to the filling of a spherical electronic shell formed by node-less one electron wave functions. Using scalar relativistic GGA molecular dynamics at T = 600K, we show that the cage-like structures of neutral Au32, Au50, and Au162 are meta-stable. The dipole polarizability of gold clusters corresponds to the linear response of 1.6 delocalized valence electrons, suggesting a strong screening of the valence interactions due to the d-electrons. | |
| dc.description | 8 pages, 4 figures. (1) Dpto. de Fisica Teorica, Atomica y Optica, UVa, E-47011 Valladolid, Spain. (2) Dpto. de Fisica de la Materia Condensada, UAM, E-28049 Madrid, Spain | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0606189 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0606189 | |
| dc.identifier | Physical Review B 73, 235433 (2006) | |
| dc.identifier | doi:10.1103/PhysRevB.73.235433 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/112101 | |
| dc.subject | Other Condensed Matter | |
| dc.title | Planar and cagelike structures of gold clusters: Density-functional pseudopotential calculations | |
| dc.type | text |