First-principles study of the geometric and electronic structure of Au₁₃ clusters: Importance of the prism motif
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The geometric structure, symmetry, and spin of Au13 clusters are investigated in the framework of densityfunctional theory, with particular attention paid to the correlation among these properties. Several computational approaches are carefully tested on previously proposed cluster configurations. Complications and possible pitfalls in electronic-structure calculations on these systems are highlighted. Using molecular dynamics with quantum mechanically calculated forces, a set of favored high binding energy geometric structures, where a trigonal prism acts as the central building block, is discussed.
- COPE Publications