More Like this

1. The non-covalently bound SO⋯H ₂ O system, including an interpretation of the differences between SO⋯H ₂ O and O ₂ ⋯H ₂ O

   https://doi.org/10.1039/C8CP05749D  

   Misiewicz, Jonathon P.; Noonan, Julia A.; Turney, Justin M.; Schaefer, Henry F. (November 2018, Physical Chemistry Chemical Physics)

   Despite the interest in sulfur monoxide (SO) among astrochemists, spectroscopists, inorganic chemists, and organic chemists, its interaction with water remains largely unexplored. We report the first high level theoretical geometries for the two minimum energy complexes formed by sulfur monoxide and water, and we report energies using basis sets as large as aug-cc-pV(Q+d)Z and correlation effects through perturbative quadruple excitations. One structure of SO⋯H 2 O is hydrogen bonded and the other chalcogen bonded. The hydrogen bonded complex has an electronic energy of −2.71 kcal mol −1 and a zero kelvin enthalpy of −1.67 kcal mol −1 , while the chalcogen bonded complex has an electronic energy of −2.64 kcal mol −1 and a zero kelvin enthalpy of −2.00 kcal mol −1 . We also report the transition state between the two structures, which lies below the SO⋯H 2 O dissociation limit, with an electronic energy of −1.26 kcal mol −1 and an enthalpy of −0.81 kcal mol −1 . These features are much sharper than for the isovalent complex of O 2 and H 2 O, which only possesses one weakly bound minimum, so we further analyze the structures with open-shell SAPT0. We find that the interactions between O 2 and H 2 O are uniformly weak, but the SO⋯H 2 O complex surface is governed by the superior polarity and polarizability of SO, as well as the diffuse electron density provided by sulfur's extra valence shell. 

   more » « less
2. Selectivity of H ₂ O ₂ and O ₂ by water oxidation on metal oxide surfaces

   https://doi.org/10.1063/1.5046886  

   Zhu, Shasha; Zhao, Yanyan; He, Yumin; Wang, Dunwei (January 2019, The Journal of Chemical Physics)
3. Spin Dynamics and Phonons in Chromites CoCr ₂ O ₄ and MnCr ₂ O ₄

   https://doi.org/10.1088/0256-307X/41/11/117503  

   Xu_徐, Wei 威; Lin_林, Gaoting 高庭; Shu_舒, Mingfang 明方; Jiao_焦, Jinlong 金龙; Zhu_朱, Jinfeng 金峰; Ren_任, Qingyong 清勇; Le, Manh Duc; Luo_罗, Xuan 轩; Sun_孙, Yuping 玉平; Liu_刘, Yi 毅; et al (November 2024, Chinese Physics Letters)

   Abstract Spinel compounds are of great interest in both fundamental and application-oriented perspectives due to the geometric magnetic frustration inherent to their lattice and the resulting complex magnetic states. Here, we applied x-ray diffraction, magnetization, heat capacity and powder inelastic neutron scattering measurements, along with theoretical calculations, to study the exotic properties of chromite-spinel oxides CoCr₂O₄and MnCr₂O₄. The temperature dependence of the phonon spectra provides an insight into the correlation between oxygen motion and the magnetic order, as well as the magnetoelectric effect in the ground state of MnCr₂O₄. Moreover, spin-wave excitations in CoCr₂O₄and MnCr₂O₄are compared with Heisenberg model calculations. This approach enables the precise determination of exchange energies and offers a comprehensive understanding of the spin dynamics and relevant exchange interactions in complicated spiral spin ordering. 

   more » « less
4. A review of band structure and material properties of transparent conducting and semiconducting oxides: Ga ₂ O ₃ , Al ₂ O ₃ , In ₂ O ₃ , ZnO, SnO ₂ , CdO, NiO, CuO, and Sc ₂ O ₃

   https://doi.org/10.1063/5.0078037  

   Spencer, Joseph A.; Mock, Alyssa L.; Jacobs, Alan G.; Schubert, Mathias; Zhang, Yuhao; Tadjer, Marko J. (March 2022, Applied Physics Reviews)

   This Review highlights basic and transition metal conducting and semiconducting oxides. We discuss their material and electronic properties with an emphasis on the crystal, electronic, and band structures. The goal of this Review is to present a current compilation of material properties and to summarize possible uses and advantages in device applications. We discuss Ga 2 O 3 , Al 2 O 3 , In 2 O 3 , SnO 2 , ZnO, CdO, NiO, CuO, and Sc 2 O 3 . We outline the crystal structure of the oxides, and we present lattice parameters of the stable phases and a discussion of the metastable polymorphs. We highlight electrical properties such as bandgap energy, carrier mobility, effective carrier masses, dielectric constants, and electrical breakdown field. Based on literature availability, we review the temperature dependence of properties such as bandgap energy and carrier mobility among the oxides. Infrared and Raman modes are presented and discussed for each oxide providing insight into the phonon properties. The phonon properties also provide an explanation as to why some of the oxide parameters experience limitations due to phonon scattering such as carrier mobility. Thermal properties of interest include the coefficient of thermal expansion, Debye temperature, thermal diffusivity, specific heat, and thermal conductivity. Anisotropy is evident in the non-cubic oxides, and its impact on bandgap energy, carrier mobility, thermal conductivity, coefficient of thermal expansion, phonon modes, and carrier effective mass is discussed. Alloys, such as AlGaO, InGaO, (Al x In y Ga 1− x− y ) 2 O 3 , ZnGa 2 O 4 , ITO, and ScGaO, were included where relevant as they have the potential to allow for the improvement and alteration of certain properties. This Review provides a fundamental material perspective on the application space of semiconducting oxide-based devices in a variety of electronic and optoelectronic applications. 

   more » « less
5. Intermolecular rovibrational states of the H ₂ O–CO ₂ and D ₂ O–CO ₂ van der Waals complexes

   https://doi.org/10.1063/5.0083754  

   Felker, Peter M.; Bačić, Zlatko (February 2022, The Journal of Chemical Physics)