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- W4380366915 abstract "The geometric structures of anionic CeHn− (n = 2–20) clusters are obtained using crystal structure analysis by particle swarm Optimization(CALYPSO) and density functional theory(DFT). The SDD basis set for Ce atom and the all electron 6-311G ＋ ＋ (D, P) basis set for H atom are set respectively, and the lower-energy isomers in each size for CeHn− (n = 2–20) clusters are re-optimized at the B3LYP level. The photoelectron spectroscopy(PES) for the global minimum of anionic CeHn− (n = 2–20) clusters have been simulated using the Time-Dependent Density Function Theory(TD-DFT) method to determine the authenticity of all the lowest-energy structures obtained. The anionic CeH10− cluster with C2v point group symmetry and an excellent hydrogen storage capacity of 6.7 wt% has been discovered. Chemical bond analysis shows that the internal stability of anionic CeH10− cluster is primarily affected by the interaction between Ce 4f orbital and H 1s orbital, which is formed σ bond at the larger HLG of 4.78 eV. Furthermore, anionic CeH10− cluster has high hydrogen storage capacity, large adsorption energy and good stability, which is expected to be a new nanometer hydrogen storage material. The present work provides guidance for the future synthesis and design of new rare earth(RE) hydrogen storage nanomaterials." @default.
- W4380366915 created "2023-06-13" @default.
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- W4380366915 date "2023-08-01" @default.
- W4380366915 modified "2023-09-28" @default.
- W4380366915 title "Theoretical study on geometric structures and hydrogen storage in anionic CeH<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si32.svg display=inline id=d1e769><mml:msubsup><mml:mrow /><mml:mrow><mml:mi>n</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:math> (<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si122.svg display=inline id=d1e781><mml:mi>n</mml:mi></mml:math> = 2–20) nanoclusters" @default.
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- W4380366915 doi "https://doi.org/10.1016/j.mtcomm.2023.106415" @default.
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