Endohedral cage and layered structures of Al-46
| Title | Endohedral cage and layered structures of Al-46 |
| Publication Type | Journal Article |
| Year of Publication | 2012 |
| Authors | Zhao LZ, Lu WC, Qin W, Zang QJ, Wang CZ, Ho KM |
| Journal Title | Chemical Physics Letters |
| Volume | 549 |
| Pages | 44-50 |
| Date Published | 10 |
| Type of Article | Article |
| ISBN Number | 0009-2614 |
| Accession Number | WOS:000309608900009 |
| Keywords | AL-13, ALUMINUM CLUSTERS, electronic shell structure, IODIDE, mobilities, model, photoelectron-spectroscopy, physics, simple metal-clusters, superatoms |
| Abstract | First-principles calculations were performed to study the structure and stability of the Al-46 cluster. The results suggest two competing structural motifs, the spherical endohedral cage and layer-stacking structures. It is shown that although medium-sized Al clusters tend to form layered structures (i.e., fcc fragments with a stacking fault), a spherical endohedral cage configuration is also an important structural motif for the magic Al-46 cluster. Besides, the cluster ions were also studied, and the calculated PES of the Al-46(-) isomer with the minimum of free energy is in better agreement with the experimental PES data. (c) 2012 Elsevier B.V. All rights reserved. |
| URL | <Go to ISI>://WOS:000309608900009 |
| DOI | 10.1016/j.cplett.2012.08.029 |
| Alternate Journal | Chem. Phys. Lett. |
