Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer

Tao E. Li, Eno Paenurk, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review


Unusual nuclear quantum effects may emerge near noble metal nanostructures such as squeezed vibrational states in molecular junctions and plasmonic resonance energy transfer in the infrared domain. Herein, nuclear quantum effects near heavy metals are studied by nuclear-electronic orbital density functional theory (NEO-DFT) with an effective core potential. For a quantum proton sandwiched between a pair of gold tips modeled by two Au6 clusters, NEO-DFT calculations suggest that the quantum proton density can be squeezed as the tip distance decreases. For an HF molecule placed near a one-dimensional Au nanowire composed of up to 34 Au atoms, real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) shows that the infrared plasmonic motion within the Au nanowire may resonantly transfer electronic energy to the HF proton vibrational stretch mode. Overall, these calculations illustrate the advantages of the NEO approach for probing nuclear quantum effects, such as squeezed proton vibrational states and infrared plasmonic resonance energy transfer.

Original languageEnglish (US)
Pages (from-to)751-757
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number3
StatePublished - Jan 25 2024
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


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