Abstract
We search for the lowest-energy structure of XAu4 (X=C, Si, Ge, Sn) clusters and calculate the photoelectron spectrum for the lowest-energy isomer of each species. The gradual destabilization of the tetrahedral geometry from C → Si → Ge → Sn, as well as the structural transition from the tetrahedral to the square planar geometry from SiAu-{4} to GeAu-{4}, indicate that the change of electronic properties in the group IV elements also plays an important role in the structures of Group IV tetra-aurides in addition to the known H/Au analogy in these species.
Original language | English (US) |
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Pages (from-to) | 185-193 |
Number of pages | 9 |
Journal | Journal of Computational Methods in Sciences and Engineering |
Volume | 7 |
Issue number | 3-4 |
DOIs | |
State | Published - 2007 |
ASJC Scopus subject areas
- General Engineering
- Computer Science Applications
- Computational Mathematics