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electron density distribution of LiMn_(2)O_(4)cathode investigated by synchrotron powder x-ray diffraction

Chinese Physics B 2021年第7期30卷 89-92页

作者： Tongtong Shang Dongdong Xiao Qinghua Zhang Xuefeng Wang Dong Su Lin Gu Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China Yangtze River Delta Physics Research Center Co.Ltd. Liyang 213300China

electron density plays an important role in determining the properties of functional *** the electron density distribution experimentally in real space can help to tune the properties of *** Li Mn2 O4 is one of the most promising cathode candidates because of its high voltage,low cost,and non-toxicity,but suffers severe capacity fading during electrochemical cycling due to the Mn ***-space measurement of electron distribution of Li Mn2 O4 experimentally can provide direct evaluation on the strength of Mn–O bond and give an explanation of the structure ***,through high energy synchrotron powder x-ray diffraction(SPXRD),accurate electron density distribution in spinel Li Mn2 O4 has been investigated based on the multipole *** electron accumulation between Mn and O atoms in deformation density map indicates the shared interaction of Mn–O *** quantitative topological analysis at bond critical points shows that the Mn–O bond is relatively weak covalent interaction due to the oxygen *** findings suggest that oxygen stoichiometry is the key factor for preventing the Mn dissolution and capacity fading.

关键词： lithium-ion batteries LiMn_(2)O_(4) electron density distribution

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Methyl orbital signatures in 2-amino-1-propanol

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Chinese Physics B 2012年第7期21卷 235-240页

作者：王克栋段坤杰刘玉芳 College of Physics and Information Engineering Henan Normal University Department of Mathematics and Physics Henan University of Urban Construction

electron density distributions of 2-aminoethanol （2AE） and 2-amino-l-propanol （2AP） are calculated in both the coordinate and the momentum spaces using the B3LYP/TZVP method. Using the dual space analysis, molecular orbital signatures of the methyl substituent in 2AP are identified with respect to 2AE. Relaxations of the geometry and the valence orbital in 2AP are found to be due to the insertion of the methyl group. Five orbitals, not four orbitals, are identified as the methyl signatures. They are orbital 5a in the core shell, orbitals 9a and 10a in the inner valence shell, and orbitals 15a and 16a in the outer valence. In the inner valence shell, the attachment of methyl to 2AE causes a splitting of its orbital 8a into orbitals 9a and 10a of 2AP, whereas in the outer valence shell, the methyl group results in the insertion of an additional orbital pair of 15a and 16a. The frontier molecular orbitals 21a, 20a, and 19a are found to have no significant role in the methylation of 2AE.

关键词： electron density distribution orbital signature of methyl molecular orbital

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Three-Dimensional Modeling of Argon Discharge Characteristics of a Large-Scale Rectangular Surface-Wave Plasma Source

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Plasma Science and Technology 2010年第2期12卷 129-133页

作者：蓝朝晖胡希伟王文斗刘明海 Institute of Fluid Physics China Academy of Engineering Physics College of Electrical and electronic Engineering Huazhong University of Science and Technology College of Electrical and electronic Engineering Huazhong University of Science and Technology

A three-dimensional fluid model for surface-wave plasma （SWP）, to investigate the discharge characteristics of a rectangular SWP source working in a steady state, was presented. The simulation is performed for different gas pressures in argon and different deposited powers. The results showed that there is a peak of plasma density at a distance of 2 cm to 3 cm from the plasma-quartz interface whose position depends mainly on the gas pressure but not the deposited power. The spatial distributions of plasma parameters and their dependence on the gas pressure and deposited power are also presented and discussed. Using this model a good agreement between the simulation results and the available experimental data is obtained.

关键词： surface wave plasma electron density distribution electron temperature distribution

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electron Momentum distributions for 4a1 Orbitals of CFxCl4-x in Low Momentum Region： a Possible Evidence of Molecular Geometry Distortion

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Chinese Journal of Chemical Physics 2009年第6期22卷 642-648,J0002页

作者： Xu Shan Chun-kai Xu Xiao-feng Yin Li-xia Zhou Ke-zun Xu Xiang-jun Chen Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics University of Science and Technology of China Hefei 230026 China

electron momentum distributions for 4a1 orbitals of serial freon molecules CFaC1, CF2Cl2, and CFCl3 （CFxC14-x, x=1-3） have been reanalyzed due to the severe discrepancies between theory and experiment in low momentum region. The tentative calculations using equilibrium geometries of molecular ions have exhibited a great improvement in agreement with the experimental data, which suggests that the molecular geometry distortion may be responsible for the observed high intensities at p〈0.5 a.u.. Further analyses show that the severe discrepancies at low momentum region mainly arise from the influence of molecular geometry distortion on C-Cl bonding electron density distributions.

关键词： (e 2e) electron momentum spectroscopy Molecular geometry distortion electron density distribution

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