A structural path for the icosahedra <-> fcc structural transition in clusters
| dc.creator | Wei, Ching-Ming | |
| dc.creator | Cheng, Ching | |
| dc.creator | Chang, Chun-Ming | |
| dc.date | 2005-01-08 | |
| dc.date.accessioned | 2026-07-07T03:03:06Z | |
| dc.date.available | 2026-07-07T03:03:06Z | |
| dc.description | We propose a structural path for the icosahedra <-> fcc transition in clusters and demonstrate the transition in Pb_13 by ab initio molecular-dynamics simulation. The proposed path can be described by using only two variables. The energy surface on this two-dimensional space for Pb_13 was calculated and a barrierless fcc-to-ico energy path was found. The atomic displacements of the proposed structural transition for ico and fcc Pb_13 were identified as one of the vibrational eigenmodes of the clusters with a soft mode for fcc Pb_13. These agree with the energy curvatures around the two structures, i.e. the ico Pb_13 is at the bottom of a valley on the energy surface while the fcc Pb_13 is at a saddle point. The barriers of this transition for larger clusters of Pb_n (n=55, 147 and 309) were also calculated, by ab initio elastic-band method, and found being smaller than the room-temperature thermal energy. | |
| dc.description | 4 pages, 2 figures, 1 table | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0501166 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0501166 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/25636 | |
| dc.subject | Materials Science | |
| dc.title | A structural path for the icosahedra <-> fcc structural transition in clusters | |
| dc.type | text |