Thiolate-Protected Au-25 Superatoms as Building Blocks: Dimers and Crystals
Journal article, 2010

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.


gold clusters








simple metal-clusters


J. Akola

University of Jyväskylä

Tampere University of Technology

K. A. Kacprzak

Tampere University of Technology

O. Lopez-Acevedo

Tampere University of Technology

M. Walter

University of Freiburg

Tampere University of Technology

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

H. Hakkinen

University of Jyväskylä

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 114 38 15986-15994

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Physical Sciences

Chemical Sciences


Basic sciences



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