Thiolate-Protected Au-25 Superatoms as Building Blocks: Dimers and Crystals

Akola, J.Jyväskylän Yliopisto,University of Jyväskylä,Tammerfors tekniska universitet,Tampere University of Technology (author)

A particularly stable thiolate-protected gold nanocluster, Au-25(SR)(18), was structurally characterized from X-ray crystallography in 2008, and concomitantly its electronic and optical properties were analyzed via density functional theory. The robust geometry and a well-understood electronic structure of this cluster motivate explorations of properties of extended systems made out of Au-25(SR)(18) building blocks. As a first step in this direction, we analyze here structural, vibrational, electronic, and optical properties of the Au-25 cluster anion as it was observed in the crystalline environment and predict properties of cluster dimers, where the Au-25 units are linked together. via an aromatic dithiolate linker. We show that properties of each Au-25 unit of the dimer can be quite independently modified from the other by doping with a nonmagnetic (Pd) or magnetic (Mn) metal atom. We anticipate that material systems with interesting properties could be made from these building blocks, provided that a suitable chemistry for their controlled linking can be found.

Kacprzak, K. A.Tammerfors tekniska universitet,Tampere University of Technology (author)
Lopez-Acevedo, O.Tammerfors tekniska universitet,Tampere University of Technology (author)
Walter, M.Albert-Ludwigs-Universität Freiburg,University of Freiburg,Tammerfors tekniska universitet,Tampere University of Technology (author)
Grönbeck, Henrik,1966Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)ghj (author)
Hakkinen, H.Jyväskylän Yliopisto,University of Jyväskylä (author)
Jyväskylän YliopistoTammerfors tekniska universitet (creator_code:org_t)

In:Journal of Physical Chemistry C: American Chemical Society (ACS)114:38, s. 15986-159941932-74471932-7455

By the author/editor: Akola, J.; Kacprzak, K. A.; Lopez-Acevedo, O ...; Walter, M.; Grönbeck, Henrik ...; Hakkinen, H.

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