Abstract
A global optimization method in combination with the density-functional tight-binding approach is used to determine all putative global minimum energy structures for mixed silicon-germanium clusters SimGen with n+m⩽30. All obtained structures are re-optimized with first-principles density-functional calculations and the influence of the composition on the shapes is studied. Several extraordinary stable structures are identified and it is shown that the stability correlates with the ‘prolateness’ of the cluster. However, it was not possible to relate the electronic properties to a single structural property like shape, composition, or local atomic environment.
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