Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

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• 作者：Amala Dass ; Tanya Jones ; Milan Rambukwella ; David Crasto ; Kevin J. Gagnon ; Luca Sementa ; Martina De Vetta ; Oscar Baseggio ; Edoardo Aprà ; Mauro Stener ; Alessandro Fortunelli
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 24, 2016
• 年：2016
• 卷：120
• 期：11
• 页码：6256-6261
• 全文大小：499K
• ISSN：1932-7455

文摘

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 show its presence in abundance. The Au₃₀(S-tBu)₁₈ nanomolecule not only is distinct in its crystal structure but also 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.