Heterometal-Doped M23(M = Au/Ag/Cd) Nanoclusters with Large Dipole Moments

Yingwei Li, Michael J. Cowan, Meng Zhou, Michael G. Taylor, He Wang, Yongbo Song, Giannis Mpourmpakis, Rongchao Jin

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


Dipole moment (μ) is a critical parameter for molecules and nanomaterials as it affects many properties. In metal-thiolate (SR) nanoclusters (NCs), μ is commonly low (0-5 D) compared to quantum dots. Herein, we report a doping strategy to give giant dipoles (∼18 D) in M23 (M = Au/Ag/Cd) NCs, falling in the experimental trend for II-VI quantum dots. In M23 NCs, high μ is caused by the Cd-Br bond and the arrangement of heteroatoms along the C3 axis. Strong dipole-dipole interactions are observed in crystalline state, with energy exceeding 5 kJ/mol, directing a "head-to-tail"alignment of Au22-nAgnCd1(SR)15X (SR = adamantanethiolate) dipoles. The alignment can be controlled by μ via doping. The optical absorption peaks of M23 show solvent polarity-dependent shifts (∼25 meV) with negative solvatochromism. Detailed electronic structures of M23 are revealed by density functional theory and time-dependent DFT calculations. Overall, the doping strategy for obtaining large dipole moments demonstrates an atomic-level design of clusters with useful properties.

Original languageEnglish (US)
Pages (from-to)6599-6606
Number of pages8
JournalACS Nano
Issue number6
StatePublished - Jun 23 2020
Externally publishedYes


  • alloy nanoclusters
  • atomic precision
  • controlled assembly
  • dipole moment
  • dipole-dipole interaction

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)


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