Modeling Molecules under Pressure with Gaussian Potentials. Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch.Journal of the American Chemical Society 2021, 143 Computationally Directed Discovery of MoBi2. ACS Applied Materials & Interfaces 2021, 13 Interplay of Anionic Quasi-Atoms and Interstitial Point Defects in Electrides: Abnormal Interstice Occupation and Colossal Charge State of Point Defects in Dense fcc-Lithium. Leilei Zhang, Qiang Wu, Shourui Li, Yi Sun, Xiaozhen Yan, Ying Chen, Hua Y.The Journal of Physical Chemistry Letters 2021, 12
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X-ray Free Electron Laser-Induced Synthesis of ε-Iron Nitride at High Pressures. Sturtevant, Nenad Velisavljevic, Max Wilke, Choong-Shik Yoo, Ulf Zastrau, Hanns-Peter Liermann, Malcolm I. Prakapenka, Clemens Prescher, Ronald Redmer, Sergio Speziale, Georg Spiekermann, Cornelius Strohm, Blake T. O’Bannon, III, Christoph Otzen, Edward J. McHardy, Sébastien Merkel, Guillaume Morard, Earl F. Goncharov, Zsolt Jenei, Jaeyong Kim, Zuzana Konôpková, Jona Mainberger, Mikako Makita, Hauke Marquardt, Emma E. Evans, Guillaume Fiquet, Mungo Frost, Konstantin Glazyrin, Alexander F. Baron, Richard Briggs, Maxim Bykov, Elena Bykova, Valerio Cerantola, Julien Chantel, Amy L. Husband, Karen Appel, Carsten Baehtz, Orianna B.
The Journal of Physical Chemistry C 2021, 125 Pressure-Enriched Chemistry of Pt: Prediction and Synthesis of Dense Sodium Platinides. Jianjun Mao, Yida Wang, Kuo Li, Yue Chen.Electron-Deficient-Type Electride Ca5Pb3: Extension of Electride Chemical Space. Kun Li, Yutong Gong, Junjie Wang, Hideo Hosono.Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN2: High-Pressure Route to Pentagonal 2D Materials. Prakapenka, Konstantin Glazyrin, Jesse S. Ponomareva, Ferenc Tasnádi, Stella Chariton, Vitali B. A Rare-Earth Metal Retrospective to Stimulate All Fields. From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function. Jarosław Zaklika, Jerzy Hładyszowski, Piotr Ordon, Ludwik Komorowski.Compression Produces a Square-Planar Iron Tetracarbonyl. Journal of the American Chemical Society 2022, 144 Synthesis of the Candidate Topological Compound Ni3Pb2. Whitaker, Tony Yu, Gilberto Fabbris, Yue Meng, Daniel Haskel, Yanbin Wang, Steven D. The Journal of Physical Chemistry A 2022, Article ASAP. This article is cited by 79 publications. At high pressure Sc and Ti become the most electropositive elements, while Ne, He, and F remain the most electronegative ones. Among the specific intriguing changes predicted are an increase in the range between the most and least electronegative elements with compression a rearrangement of electronegativities of the alkali metals with pressure, with Na becoming the most electropositive s 1 element (while Li becomes a p group element and K and heavier become transition metals) phase transitions in Ca, Sr, and Ba correlating well with s→d transitions spin-reduction in all d-block atoms for which the valence d-shell occupation is d n (4 ≤ n ≤ 8) d→f transitions in Ce, Dy, and Cm causing Ce to become the most electropositive element of the f-block f→d transitions in Ho, Dy, and Tb and a s→f transition in Pu. Important (and understandable) electron shifts, s→p, s→d, s→f, and d→f are essential chemical and physical consequences of compression. However, Hund’s rule is never violated for single atoms in the considered pressure range. Magnetism may increase or decrease with pressure, depending on which atom is considered. In contrast, the Madelung energy ordering rule is not predictive for atoms under compression. Our study confirms that the filling of energy levels in compressed atoms more closely follows the hydrogenic aufbau principle, where the ordering is determined by the principal quantum number. For example, we can speculate on the existence of pressure-induced polarity (red-ox) inversions in various alloys. This extension of atomic reference data assists in the working of chemical intuition at extreme pressure and can act as a guide to both experiments and computational efforts. Studies of 93 atoms predict drastic changes to ground-state electronic configurations and electronegativity in the pressure range of 0–300 GPa. We present a quantum mechanical model capable of describing isotropic compression of single atoms in a non-reactive neon-like environment.