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1. Panning for Gold: New Emission Lines from UV–VIS Spectroscopy of AuI and AuII

   Bromley, S. J. ; et al. ( September 2020 , The Astrophysical journal Supplement series)

   The recent detection of a neutron star merger by the LIGO collaboration has renewed interest in laboratory studies of r-process elements. Accurate modeling and interpretation of the electromagnetic transients following the mergers requires computationally expensive calculations of both the structure and opacity of all trans-iron elements. To date, the necessary atomic data to benchmark structure codes are incomplete or, in some cases, absent entirely. Within the available laboratory studies, the literature on Au I and Au II provides incomplete reports of the emission lines and level structures. We present a new study of Au I and Au II lines and levels by exposing a solid gold target to plasma in the Compact Toroidal Hybrid (CTH) experiment at Auburn University. A wavelength range from 187 to 800nm was studied. In Au I, 86 lines are observed, 43 of which are unreported in the literature, and the energies of 18 5d96s6plevels and 16 of the 18 known 5d96s6dlevels are corroborated by a least-squares level energy optimization. In Au II, 76 emission lines are observed, and 51 of the lines are unreported in the literature. For both Au I and Au II, the new lines predominantly originate from the most energetic of the known levels, and over half of the new Au II lines have wavelengths longer than 300 nm. For the estimated electron parameters of CTH plasmas at the gold target (ne∼1012 cm−3, Te∼10 eV), two-electron transitions are similar in intensity to LS-allowed one-electron transitions. 

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2. Atomic data calculations for Au i –Au iii and exploration in the application of collisional-radiative theory to laboratory and neutron star merger plasmas

   https://doi.org/10.1093/mnras/stab3285  

   McCann, Michael ; Bromley, S ; Loch, S D ; Ballance, C P ( December 2021 , Monthly Notices of the Royal Astronomical Society)

   ABSTRACT Neutron binary star mergers have long been proposed as sufficiently neutron rich environments that could support the synthesis of rapid neutron capture elements (r-process elements) such as gold. However, the literature reveals that beyond neutral and singly ionized systems, there is an incompleteness of atomic data for the remaining ion stages of importance for mergers. In this work, we report on relativistic atomic structure calculations for Au i–Au iii using the grasp0 codes. Comparisons to calculations using the Flexible Atomic Code suggest uncertainties on average of 9.2 per cent, 5.7 per cent, and 3.8 per cent for Au i–Au iii level energies. Agreement around ∼50 per cent is achieved between our computed A-values and those in the literature, where available. Using the grasp0 structure of Au i, we calculated electron-impact excitation rate coefficients and use a collisional-radiative model to explore the excitation dynamics and line ratio diagnostics possible in neutron star merger environments. We find that proper accounting of metastable populations is critical for extracting useful information from ultraviolet–visible line ratio diagnostics of Au i. As a test of our data, we applied our electron-impact data to study a gold hollow cathode spectrum in the literature and diagnosed the plasma conditions as Te = 3.1 ± 1.2 eV and $n_\textrm {e} = 2.7^{+1.3}_{-0.9}\times 10^{13}$ cm−3. 

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3. Controlling magnetism of Au 133 (TBBT) 52 nanoclusters at single electron level and implication for nonmetal to metal transition

   https://doi.org/10.1039/c9sc02736j  

   Zeng, Chenjie ; Weitz, Andrew ; Withers, Gayathri ; Higaki, Tatsuya ; Zhao, Shuo ; Chen, Yuxiang ; Gil, Roberto R. ; Hendrich, Michael ; Jin, Rongchao ( October 2019 , Chemical Science)

   The transition from the discrete, excitonic state to the continuous, metallic state in thiolate-protected gold nanoclusters is of fundamental interest and has attracted significant efforts in recent research. Compared with optical and electronic transition behavior, the transition in magnetism from the atomic gold paramagnetism (Au 6s 1 ) to the band behavior is less studied. In this work, the magnetic properties of 1.7 nm [Au 133 (TBBT) 52 ] 0 nanoclusters (where TBBT = 4- tert -butylbenzenethiolate) with 81 nominal “valence electrons” are investigated by electron paramagnetic resonance (EPR) spectroscopy. Quantitative EPR analysis shows that each cluster possesses one unpaired electron (spin), indicating that the electrons fill into discrete orbitals instead of a continuous band, for that one electron in the band would give a much smaller magnetic moment. Therefore, [Au 133 (TBBT) 52 ] 0 possesses a nonmetallic electronic structure. Furthermore, we demonstrate that the unpaired spin can be removed by oxidizing [Au 133 (TBBT) 52 ] 0 to [Au 133 (TBBT) 52 ] + and the nanocluster transforms from paramagnetism to diamagnetism accordingly. The UV-vis absorption spectra remain the same in the process of single-electron loss or addition. Nuclear magnetic resonance (NMR) is applied to probe the charge and magnetic states of Au 133 (TBBT) 52 , and the chemical shifts of 52 surface TBBT ligands are found to be affected by the spin in the gold core. The NMR spectrum of Au 133 (TBBT) 52 shows a 13-fold splitting with 4-fold degeneracy of 52 TBBT ligands, which are correlated to the quasi- D 2 symmetry of the ligand shell. Overall, this work provides important insights into the electronic structure of Au 133 (TBBT) 52 by combining EPR, optical and NMR studies, which will pave the way for further understanding of the transition behavior in metal nanoclusters. 

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4. Relativistic Atomic Structure of Au IV and the Os Isoelectronic Sequence: Opacity Data for Kilonova Ejecta

   https://doi.org/10.3390/atoms10030094  

   Taghadomi, Zahra Sadat ; Wan, Yier ; Flowers, Alicia ; Stancil, Phillip ; McLaughlin, Brendan ; Bromley, Steven ; Marler, Joan ; Sosolik, Chad ; Loch, Stuart ( September 2022 , Atoms)

   Direct detection of gravitational waves (GWs) on 17 August 2017, propagating from a binary neutron star merger, or a “kilonova”, opened the era of multimessenger astronomy. The ejected material from neutron star mergers, or “kilonova”, is a good candidate for optical and near infrared follow-up observations after the detection of GWs. The kilonova from the ejecta of GW1780817 provided the first evidence for the astrophysical site of the synthesis of heavy nuclei through the rapid neutron capture process or r-process. Since properties of the emission are largely affected by opacities of the ejected material, enhancements in the available r-process data is important for neutron star merger modeling. However, given the complexity of the electronic structure of these heavy elements, considerable efforts are still needed to converge to a reliable set of atomic structure data. The aim of this work is to alleviate this situation for low charge state elements in the Os-like isoelectronic sequence. In this regard, the general-purpose relativistic atomic structure packages (GRASP0 and GRASP2K) were used to obtain energy levels and transition probabilities (E1 and M1). We provide line lists and expansion opacities for a range of r-process elements. We focus here on the Os isoelectronic sequence (Os I, Ir II, Pt III, Au IV, Hg V). The results are benchmarked against existing experimental data and prior calculations, and predictions of emission spectra relevant to kilonovae are provided. Fine-structure (M1) lines in the infrared potentially observable by the James Webb Space Telescope are highlighted. 

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5. Spin‐Polarized Photoluminescence in Au 25 (SC 8 H 9 ) 18 Monolayer‐Protected Clusters

   https://doi.org/10.1002/smll.202004431  

   Herbert, Patrick J. ; Knappenberger, Jr., Kenneth L. ( January 2021 , Small)

   Here, the observation of spin‐polarized emission for the Au₂₅(SC₈H₉)₁₈monolayer‐protected cluster (MPC) is reported. Variable‐temperature variable‐field magnetic circular photoluminescence (VTV‐MCPL) measurements are combined with VT‐PL spectroscopy to provide state‐resolved characterization of the transient electronic structure and spin‐polarized electron‐hole recombination dynamics of Au₂₅(SC₈H₉)₁₈. Through analysis of VTV‐MCPL measurements, a low energy (1.64 eV) emission peak is assigned to intraband relaxation between core‐metal‐localized superatom‐D to ‐P orbitals. Two higher energy interband components (1.78 eV, 1.94 eV) are assigned to relaxation from superatom‐D orbitals to states localized to the inorganic semirings. For both intraband superatom‐based or interband relaxation mechanisms, the extent of spin‐polarization, quantified as the degree of circular polarization (DOCP), is determined by state‐specific electron‐vibration coupling strengths and energy separations of bright and dark electronic fine‐structure levels. At low temperatures (<60 K), metal–metal superatom‐based intraband transitions dominate the global PL emission. At higher temperatures (>60 K), interband ligand‐based emission is dominant. In the low‐temperature PL regime, increased sample temperature results in larger global PL intensity. In the high‐temperature regime, increased temperature quenches interband radiative recombination. The relative intensity for each PL mechanism is discussed in terms of state‐specific electronic‐vibrational coupling strengths and related to the total angular momentum, quantified by Landég‐factors.

    

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