Unveiling the formation of nanotwin-mediated metastable ζ-hydrides in fatigued Zr-1Nb-0.01Cu cladding tube
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Materials Science↗
Engineering topics
Zhang, Xinxing
Publications and source records attributed to Zhang, Xinxing.
Electron Binding Energy Spectra of Al n Pt – Clusters—A Combined Experimental and Computational Study
Results of size-selected electron photo-detachment experiments and density functional theory calculations on anionic Al n Pt – , n = 1–7, clusters are presented and analyzed. The measured and calculated spectra of electron binding energies are, overall, in excellent accord with each other. The analysis reveals the general importance of accounting for the multiplicity of structural forms of a given-size cluster that can contribute to its measured spectrum, especially when the clusters are fluxional and/or the conditions of the experiment allow for structural transitions. Here, we show that for the systems studied here, the size-specific peculiarities of the measured spectra can be understood in terms of the combined contributions of corresponding different accessible stable equilibrium conformations, bona-fide transition-state configurations, and electronic-crossing structures that may play the role of effective barriers in electronically nonadiabatic dynamics.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Stress-induced reorientation of hydrides in Zr-1Nb-0.01Cu cladding tube studied by synchrotron X-ray
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Wang, Shengjie↗
ThH 5 : An Actinide–Containing Superhalogen Molecule
Thorium and its compounds have been widely investigated as important nuclear materials. Previous research focused on the potential use of thorium hydrides, such as ThH 2 , ThH 4 , and Th 4 H 15 , as nuclear fuels. Here, we report studies of the anion, ThH 5 , by anion photoelectron spectroscopy and computations. The resulting experimental and theoretical vertical detachment energies (VDE) for ThH 5 are 4.09 eV and 4.11 eV, respectively. These values and the agreement between theory and experiment facilitated the characterization of the structure of the ThH 5 anion and showed its neutral counterpart, ThH 5 to be a superhalogen. ThH 5 , which exhibits a C 4v structure with five Th–H single bonds, possesses the largest known H/M ratio among the actinide elements, M. Here, the adaptive natural density partitioning (AdNDP) method was used to further analyze the chemical bonding of ThH 5 – and to confirm the existence of five Th–H single bonds in the ThH 5 – molecular anion.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗