| Autor: |
Botana, Jorge, Pereiro, Manuel, Baldomir, Daniel, Arias, Juan Enrique, Warda, Krzysztof, Wojtczak, Leszek |
| Zdroj: |
Journal of Applied Physics; Apr2008, Vol. 103 Issue 7, p07B716, 3p |
| Abstrakt: |
We have performed ab initio calculations on the lowest energy structure of eight-atom gold clusters, a tetracapped square with D4h symmetry, locking it to several total magnetic moments. We have found that for nonzero values of the total magnetic moment, the D4h symmetry is not stable. We have also found that for a fixed nonzero total magnetic moment, the stable structure is a distortion of the tetracapped square, along the square’s diagonals. This structure has a D2h symmetry. The rest of possible structures for this cluster have been calculated as well, and no magnetism-dependent deformation was found, except for the tetracapped tetrahedron with symmetry Td, which is unstable for nonzero total magnetic moment. In this case, the favored structure is a bicapped octahedron with symmetry D2d. The structural change due to magnetic constraints is relevant since the surface of gold clusters has shown a catalytic behavior highly dependent on the structure. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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