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Title: Nonradiative relaxation dynamics in the [Au25-n Agn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters

Abstract

Evaluation of the electron-nuclear dynamics and relaxation mechanisms of gold and silver nanoclusters and their alloys is important for future photocatalytic, light harvesting, and photoluminescence applications of these systems. In this work, the effect of silver doping on the nonradiative excited state relaxation dynamics of the atomically precise thiolate-protected gold nanocluster [Au25-nAgn(SH)18]–1 (n = 1, 12, 25) is studied theoretically. Time-dependent density functional theory is used to study excited states lying in the energy range 0.0–2.5 eV. The fewest switches surface hopping method with decoherence correction was used to investigate the dynamics of these states. The HOMO–LUMO gap increases significantly upon doping of 12 silver atoms but decreases for the pure silver nanocluster. Doped clusters show a different response for ground state population increase lifetimes and excited state population decay times in comparison to the undoped system. The ground state recovery times of the S1–S6 states in the first excited peak were found to be longer for [Au13Ag12(SH)18]–1 than the corresponding recovery times of other studied nanoclusters, suggesting that this partially doped nanocluster is best for preserving electrons in an excited state. The decay time constants were in the range of 2.0–20 ps for the six lowest energy excited states.more » Among the higher excited states, S7 has the slowest decay time constant although it occurs more quickly than S1 decay. Overall, these clusters follow common decay time constant trends and relaxation mechanisms due to the similarities in their electronic structures.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Kansas State Univ., Manhattan, KS (United States)
  2. Kansas State Univ., Manhattan, KS (United States); Johns Hopkins Univ., Baltimore, MD (United States)
Publication Date:
Research Org.:
Kansas State Univ., Manhattan, KS (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1851606
Alternate Identifier(s):
OSTI ID: 1782953
Grant/Contract Number:  
SC0012273; CHE-1507909; CHE-1726332; CNS-1006860; EPS-1006860; EPS-0919443; ACI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 154; Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; nanoclusters; molecular dynamics; Tully's fewest switches surface hopping algorithm; doping; absorption spectroscopy; chemical dynamics; HOMO and LUMO; photoluminescence; time dependent density functional theory; band gap

Citation Formats

Pandeya, Pratima, Senanayake, Ravithree D., and Aikens, Christine M. Nonradiative relaxation dynamics in the [Au25-n Agn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters. United States: N. p., 2021. Web. doi:10.1063/5.0045590.
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Pandeya, Pratima, Senanayake, Ravithree D., & Aikens, Christine M. Nonradiative relaxation dynamics in the [Au25-n Agn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters. United States. https://doi.org/10.1063/5.0045590
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Pandeya, Pratima, Senanayake, Ravithree D., and Aikens, Christine M. Fri . "Nonradiative relaxation dynamics in the [Au25-n Agn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters". United States. https://doi.org/10.1063/5.0045590. https://www.osti.gov/servlets/purl/1851606.
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@article{osti_1851606,
title = {Nonradiative relaxation dynamics in the [Au25-n Agn(SH)18]-1 (n = 1, 12, 25) thiolate-protected nanoclusters},
author = {Pandeya, Pratima and Senanayake, Ravithree D. and Aikens, Christine M.},
abstractNote = {Evaluation of the electron-nuclear dynamics and relaxation mechanisms of gold and silver nanoclusters and their alloys is important for future photocatalytic, light harvesting, and photoluminescence applications of these systems. In this work, the effect of silver doping on the nonradiative excited state relaxation dynamics of the atomically precise thiolate-protected gold nanocluster [Au25-nAgn(SH)18]–1 (n = 1, 12, 25) is studied theoretically. Time-dependent density functional theory is used to study excited states lying in the energy range 0.0–2.5 eV. The fewest switches surface hopping method with decoherence correction was used to investigate the dynamics of these states. The HOMO–LUMO gap increases significantly upon doping of 12 silver atoms but decreases for the pure silver nanocluster. Doped clusters show a different response for ground state population increase lifetimes and excited state population decay times in comparison to the undoped system. The ground state recovery times of the S1–S6 states in the first excited peak were found to be longer for [Au13Ag12(SH)18]–1 than the corresponding recovery times of other studied nanoclusters, suggesting that this partially doped nanocluster is best for preserving electrons in an excited state. The decay time constants were in the range of 2.0–20 ps for the six lowest energy excited states. Among the higher excited states, S7 has the slowest decay time constant although it occurs more quickly than S1 decay. Overall, these clusters follow common decay time constant trends and relaxation mechanisms due to the similarities in their electronic structures.},
doi = {10.1063/5.0045590},
journal = {Journal of Chemical Physics},
number = 18,
volume = 154,
place = {United States},
year = {Fri May 14 00:00:00 EDT 2021},
month = {Fri May 14 00:00:00 EDT 2021}
}
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