More Like this

1. Structural Motifs of [Fe(CO ₂ ) _n ] ⁻ Clusters ( n = 3–7)

   https://doi.org/10.1021/acs.jpca.7b02742  

   Thompson, Michael C.; Dodson, Leah G.; Weber, J. Mathias (May 2017, The Journal of Physical Chemistry A)
2. Partially Shielded Fe(CO) ₃ Rotors: Syntheses, Structures, and Dynamic Properties of Complexes with Doubly trans Spanning Diphosphines, trans -Fe(CO) ₃ (PhP((CH ₂ ) _n ) ₂ PPh)

   https://doi.org/10.1021/acs.organomet.7b00330  

   Steigleder, Esther; Shima, Takanori; Lang, Georgette M.; Ehnbom, Andreas; Hampel, Frank; Gladysz, John A. (July 2017, Organometallics)
3. Minimal effect of stacking number on intrinsic cleavage and shear behavior of Ti _{n +1} AlC _n and Ta _{n +1} AlC _n MAX phases

   https://doi.org/10.1063/1.5026323  

   Son, Woongrak; Duong, Thien; Talapatra, Anjana; Prehn, Evan; Tan, Zeyi; Radovic, Miladin; Arróyave, Raymundo (June 2018, Journal of Applied Physics)
4. Anions Formed by Perchlorofluorobenzenes C ₆ Cl _n F _6–n ( n = 0–6)

   https://doi.org/10.1021/acs.jpca.4c04359  

   Sommerfeld, Thomas (September 2024, The Journal of Physical Chemistry A)

   Anions formed by the perhalobenzene series C$$_6$$Cl$$_{n}$$F$$_{6-n}$$ ($n=0-6$) are studied computationally. All members of the series form both stable valence and stable non-valence anions. At the geometry of the neutral parents, only non-valence anions are bound, and the respective vertical electron affinities show values in the $20$ to $60$meV range. Valence anions show distorted non-planar structures, and one can distinguish two types of conformers. A-type conformers show puckered-ring structures and excess electrons delocalized over several C-Cl bonds [in case of C$$_6$$F$$_6^-$$, C-F bonds], while B-type conformers possess excess electrons essentially localized in a single C-Cl bond, which is accordingly strongly stretched and bent out-of-plane. For a specific anion, all conformers are close in energy (relative energies of less than $10$kJ/mol) and are connected by low-lying transition states. Accordingly, A-type and B-type conformers possess similar adiabatic electron affinities, however, their vertical detachment energies exhibit drastically different values, which should ease conformer distinction in photoelectron spectroscopy. 

   more » « less
5. Spin Transitions and Compressibility of ε‐Fe ₇ N ₃ and γ′‐Fe ₄ N: Implications for Iron Alloys in Terrestrial Planet Cores

   https://doi.org/10.1029/2020JB020660  

   Lv, Mingda; Liu, Jiachao; Zhu, Feng; Li, Jie; Zhang, Dongzhou; Xiao, Yuming; Dorfman, Susannah M. (November 2020, Journal of Geophysical Research: Solid Earth)

   Abstract Iron nitrides are possible constituents of the cores of Earth and other terrestrial planets. Pressure‐induced magnetic changes in iron nitrides and effects on compressibility remain poorly understood. Here we report synchrotron X‐ray emission spectroscopy (XES) and X‐ray diffraction (XRD) results for ε‐Fe₇N₃and γ′‐Fe₄N up to 60 GPa at 300 K. The XES spectra reveal completion of high‐ to low‐spin transition in ε‐Fe₇N₃and γ′‐Fe₄N at 43 and 34 GPa, respectively. The completion of the spin transition induces stiffening in bulk modulus of ε‐Fe₇N₃by 22% at ~40 GPa, but has no resolvable effect on the compression behavior of γ′‐Fe₄N. Fitting pressure‐volume data to the Birch‐Murnaghan equation of state yieldsV₀ = 83.29 ± 0.03 (ų),K₀ = 232 ± 9 GPa,K₀′ = 4.1 ± 0.5 for nonmagnetic ε‐Fe₇N₃above the spin transition completion pressure, andV₀ = 54.82 ± 0.02 (ų),K₀ = 152 ± 2 GPa,K₀′ = 4.0 ± 0.1 for γ′‐Fe₄N over the studied pressure range. By reexamining evidence for spin transition and effects on compressibility of other candidate components of terrestrial planet cores, Fe₃S, Fe₃P, Fe₇C₃, and Fe₃C based on previous XES and XRD measurements, we located the completion of high‐ to low‐spin transition at ~67, 38, 50, and 30 GPa at 300 K, respectively. The completion of spin transitions of Fe₃S, Fe₃P, and Fe₃C induces elastic stiffening, whereas that of Fe₇C₃induces elastic softening. Changes in compressibility at completion of spin transitions in iron‐light element alloys may influence the properties of Earth's and planetary cores. 

   more » « less