Site-specific substitution in atomically precise carboranethiol-protected nanoclusters and concomitant changes in electronic properties

Vivek Yadav, Arijit Jana, Swetashree Acharya, Sami Malola, Harshita Nagar, Ankit Sharma, Amoghavarsha Ramachandra Kini, Sudhadevi Antharjanam, Jan Machacek, Kumaran Nair Valsala Devi Adarsh (), Tomas Base (), Hannu Häkkinen () and Thalappil Pradeep ()
Additional contact information
Vivek Yadav: Indian Institute of Technology
Arijit Jana: Indian Institute of Technology
Swetashree Acharya: Indian Institute of Technology
Sami Malola: University of Jyväskylä
Harshita Nagar: Indian Institute of Technology
Ankit Sharma: Indian Institute of Science Education and Research Bhopal
Amoghavarsha Ramachandra Kini: Indian Institute of Technology
Sudhadevi Antharjanam: Indian Institute of Technology
Jan Machacek: The Czech Academy of Science
Kumaran Nair Valsala Devi Adarsh: Indian Institute of Science Education and Research Bhopal
Tomas Base: The Czech Academy of Science
Hannu Häkkinen: University of Jyväskylä
Thalappil Pradeep: Indian Institute of Technology

Nature Communications, 2025, vol. 16, issue 1, 1-13

Abstract: Abstract We report the synthesis of [Ag17(o1-CBT)12]3- abbreviated as Ag17, a stable 8e⁻ anionic cluster with a unique Ag@Ag12@Ag4 core-shell structure, where o1-CBT is ortho-carborane-1-thiol. By substituting Ag atoms with Au and/or Cu at specific sites we created isostructural clusters [AuAg16(o1-CBT)12]3- (AuAg16), [Ag13Cu4(o1-CBT)12]3- (Ag13Cu4) and [AuAg12Cu4(o1-CBT)12]3- (AuAg12Cu4). These substitutions make systematic modulation of their structural and electronic properties. We show that Au preferentially occupies the core, while Cu localizes in the tetrahedral shell, influencing stability and structural diversity of the clusters. The band gap expands systematically (2.09 eV for Ag17 to 2.28 eV for AuAg12Cu4), altering optical absorption and emission. Ultrafast optical measurements reveal longer excited-state lifetimes for Cu-containing clusters, highlighting the effect of heteroatom incorporation. These results demonstrate a tunable platform for designing nanoclusters with tailored electronic properties, with implications for optoelectronics and catalysis.

Date: 2025
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DOI: 10.1038/s41467-025-56385-w

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