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Spectroscopic Signatures of the B and H4 Polyatomic Nitrogen Aggregates in Nanodiamond

  • Ryan A. Beck
    Ryan A. Beck
    Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
    More by Ryan A. Beck
  • Lixin Lu
    Lixin Lu
    Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
    More by Lixin Lu
  • Alessio Petrone
    Alessio Petrone
    Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di M. S. Angelo, via Cintia, I-80126 Napoli, Italy
  • Amanda C. Ong
    Amanda C. Ong
    Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
  • Peter J. Pauzauskie
    Peter J. Pauzauskie
    Department of Materials Science, University of Washington, 302D Roberts Hall, Seattle, Washington 98195, United States
    Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
  • , and 
  • Xiaosong Li*
    Xiaosong Li
    Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
    *Email: [email protected]
    More by Xiaosong Li
Cite this: J. Phys. Chem. C 2020, 124, 33, 18275–18283
Publication Date (Web):July 21, 2020
https://doi.org/10.1021/acs.jpcc.0c03106
Copyright © 2020 American Chemical Society

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    Abstract

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    Defects within nanodiamonds have enabled a variety of quantum sensors based on optical properties that are sensitive to pressure, optical/electric fields, and the configuration of both electronic and nuclear of spins. The presence of dopants can introduce midgap states influencing their optical properties. Complex defects based on nitrogen aggregates have been shown to form in nitrogen-containing diamonds; as such, it is important to differentiate these systems from pure diamond and single nitrogen vacancy (NV) systems. Here we report the effect of N4Vx B- and H4-aggregate defects on the infrared vibrational, optical, and X-ray absorption spectroscopies of nanodiamonds. It is found that the presence of these polyatomic nitrogen-aggregate defects introduces unique vibrational responses, as well as electronic levels giving rise to unique optical and X-ray absorption features.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.0c03106.

    • Methodology for formation energy calculations, additional TDDFT calculations, visualizations for the vibrational modes, and visualizations of transitions, as well as information pertaining to the quantum confinement behavior of the aggregate centers (PDF)

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    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    This article is cited by 5 publications.

    1. Ryan A. Beck, Yue Huang, Alessio Petrone, Joseph W. Abbott, Peter J. Pauzauskie, Xiaosong Li. Electronic Structures and Spectroscopic Signatures of Noble-Gas-Doped Nanodiamonds. ACS Physical Chemistry Au 2023, 3 (3) , 299-310. https://doi.org/10.1021/acsphyschemau.2c00072
    2. Yaoxing Sun, Bei Zhang, Shidong Zhang, Dan Zhang, Jiwei Dong, Mengqiu Long. Strain modulation on the spin transport properties of PTB junctions with MoC 2 electrodes. Physical Chemistry Chemical Physics 2022, 24 (6) , 3875-3885. https://doi.org/10.1039/D1CP04563F
    3. Ayesha Kausar. Advances in Polymeric Nanocomposites Incorporating Graphene–Fullerene and Graphene Oxide–Fullerene Hybrids. 2021, 255-277. https://doi.org/10.1039/9781839162718-00255
    4. Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl, Reinhard J. Maurer. First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice. Physical Chemistry Chemical Physics 2021, 23 (14) , 8132-8180. https://doi.org/10.1039/D0CP06605B
    5. Hossein Mirhosseini, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, Thomas D. Kühne. In silico investigation of Cu(In,Ga)Se 2 -based solar cells. Physical Chemistry Chemical Physics 2020, 22 (46) , 26682-26701. https://doi.org/10.1039/D0CP04712K

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