Structural and Electronic Properties of Gold Clusters

Details Structural and Electronic Properties of Gold Clusters Structural and Electronic Properties of Gold Clusters

2006-04-03

arxiv.org/abs/cond-mat/0604042v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

To appear in Computing Letters

Scientific paper

We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional calculations ($N\le 40$) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

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