Crystal Structure and Theoretical Analysis of Green Gold Au ₃₀ (S- t Bu) ₁₈ Nanomolecules and Their Relation to Au ₃₀ S(S- t Bu) ₁₈

Journal Article · Thu Mar 24 04:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b00062· OSTI ID:1353344

Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro

We report the complete X-ray crystallographic structure as determined through single crystal X-ray diffraction and a thorough theoretical analysis of the green gold Au30(S-tBu)18. While the structure of Au30S(S-tBu)18 with 19 sulfur atoms has been reported, the crystal structure of Au30(S-tBu)18 without the μ3-sulfur has remained elusive until now, though matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) and electrospray ionization mass spectrometry (ESI-MS) data unequivocally shows its presence in abundance. The Au30(S-tBu)18 nanomolecule is not only distinct in its crystal structure but has unique temperature dependent optical properties. Structure determination allows a rigorous comparison and an excellent agreement with theoretical predictions of structure, stability, and optical response.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1353344
• Report Number(s): PNNL-SA-116252; 49645; 49097
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 11 Vol. 120; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory