Title:
First-principles study of the geometric and electronic structure of Au₁₃ clusters: Importance of the prism motif
First-principles study of the geometric and electronic structure of Au₁₃ clusters: Importance of the prism motif
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Author(s)
Gruber, Mathis
Heimel, Georg
Romaner, Lorenz
Brédas, Jean-Luc
Zojer, Egbert
Heimel, Georg
Romaner, Lorenz
Brédas, Jean-Luc
Zojer, Egbert
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Abstract
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.
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2008-04
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Article