| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1564281 | Computational Materials Science | 2006 | 4 Pages |
Abstract
We report a theoretical density functional study (DFT/BP86/LANL2DZ) of a class of inorganic clusters of formal composition [X@Y12@Z20]α, which all possess high icosahedral point group symmetry (Ih) consisting of a central atom (X) surrounded by two polyhedral cages: an inner core icosahedron (Y) and an outer shell fullerene-like dodecahedron (Z).All species considered are energetically stable closed-shell systems having a metal/semi-metal composition. Energetic and optimised structural properties as well as a full frequency analysis are presented.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Ch. Chang, A.B.C. Patzer, E. Sedlmayr, D. Sülzle, T. Steinke,