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Ab Initio Study of Single-and Double-Electron Capture Processes in Collisions of He^(2+) Ions and Ne Atoms
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作者 王小霞 王堃 +6 位作者 彭裔耕 刘春华 刘玲 吴勇 Heinz-Peter Liebermann Robert JBuenker 屈一至 《Chinese Physics Letters》 SCIE CAS CSCD 2021年第11期30-36,共7页
The single-and double-electron capture(SEC, DEC) processes of He^(2+) ions colliding with Ne atoms are studied by utilizing the full quantum-mechanical molecular-orbital close-coupling method. Total and state-selectiv... The single-and double-electron capture(SEC, DEC) processes of He^(2+) ions colliding with Ne atoms are studied by utilizing the full quantum-mechanical molecular-orbital close-coupling method. Total and state-selective SEC and DEC cross sections are presented in the energy region of 2 eV/u to 20 keV/u. Results show that the dominant reaction channel is Ne^(+)(2s2p^(6) ^(2)S) + He^(+)(1s) in the considered energy region due to strong couplings with the initial state Ne(2s^(2)2p^(6)^(1)S) + He^(2+) around the internuclear distance of 4.6 a.u. In our calculations, the SEC cross sections decrease initially and then increase whereby, the minimum point is around 0.38 keV/u with the increase of collision energies. After considering the effects of the electron translation factor(ETF), the SEC cross sections are increased by 15%–25% nearby the energy region of keV/u and agree better with the available results. The DEC cross sections are smaller than those of SEC because of the larger energy gaps and no strong couplings with the initial state. Due to the Demkov-type couplings between DEC channel Ne^(2+)(2s^(2)2p^(4)^(1)S) + He(1s^(2)) and the dominating SEC channel Ne^(+)(2s2p^(6) ^(2)S) + He^(+)(1s), the DEC cross sections increase with increasing impact energies. Good consistency can also be found between the present DEC and the experimental measurements in the overlapping energy region. 展开更多
关键词 SEC DEC Ab Initio Study of Single-and double-electron Capture Processes in Collisions of He Ions and Ne Atoms
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Influence of electron correlations on double-capture process in proton helium collisions
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作者 Hoda Ghavaminia Ebrahim Ghanbari-Adivi 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第7期219-225,共7页
The first-order correct-boundary Coulomb–Born distorted-wave approximation is used to study the double-electron capture by protons from the ground-state helium atoms at intermediate and high impact energies. The diff... The first-order correct-boundary Coulomb–Born distorted-wave approximation is used to study the double-electron capture by protons from the ground-state helium atoms at intermediate and high impact energies. The differential double capture cross sections are obtained as a function of the projectile scattering angle and the total cross sections as a function of the impact energy. In the considered range of impact energy, our calculation shows that although the results are not so sensitive to the static inter-electronic correlations in the initial channel, the strong final-state correlations have a large effect on the magnitudes of the double capture cross sections. The calculated differential and integral cross sections are compared with their available experimental values. The comparison shows a good agreement between the present calculations and the measurements. The comparison of the integral cross sections shows that the present approach is compatible with other theories. 展开更多
关键词 Coulomb–Born approximation double-electron capture Coulomb boundary conditions differen-tial and total cross sections
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打破LiNiO_(2)的能量密度极限:Li_(2)NiO_(3)还是Li_(2)NiO_(2)? 被引量:1
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作者 贾怡宁 叶耀坤 +6 位作者 刘佳华 郑世胜 林伟成 王竹 李舜宁 潘锋 郑家新 《Science China Materials》 SCIE EI CAS CSCD 2022年第4期913-919,共7页
开发新一代层状氧化物阴极,是发展高能量密度电动汽车锂离子电池迫切关注的问题.目前有一种方法是不断提高镍基层状氧化物中的镍含量,但这一方法的极限是LiNiO_(2).为了突破这一极限,获得更高的能量密度,近年来备受关注的一种方法是在... 开发新一代层状氧化物阴极,是发展高能量密度电动汽车锂离子电池迫切关注的问题.目前有一种方法是不断提高镍基层状氧化物中的镍含量,但这一方法的极限是LiNiO_(2).为了突破这一极限,获得更高的能量密度,近年来备受关注的一种方法是在过渡金属层中引入过量的锂离子,形成Li_(2)MO_(3)(M是过渡金属阳离子).然而,还有一种一直被忽视的方法是在过渡金属层和原始Li层之间插入一层额外的Li离子,形成Li_(2)MO_(2).本研究中,我们选择了典型的Li_(2)NiO_(3)和1T-Li_(2)NiO_(2)作为代表,从理论角度综合比较了Li_(2)NiO_(3)、1T-Li_(2)NiO_(2)和LiNiO_(2)的各项电化学性能.我们发现,不同于LiNiO_(2)中发生的Ni^(3+)/Ni^(4+)单电子阳离子氧化还原,在Li_(2)NiO_(3)中存在着伴有极化子的阴离子氧化还原.而在Li_(2)NiO_(2)中,则发生了伴有绝缘体到金属转变的Ni^(2+)/Ni^(4+)双电子氧化还原.在这三种材料中,由于Li_(2)NiO_(2)具有双电子氧化还原活性,其在容量、能量密度、电导率和热稳定性等方面都表现优异,是最有希望突破LiNiO_(2)极限的下一代层状氧化物阴极材料.虽然Li_(2)NiO_(2)具有脱锂过程中的体积变化较大的缺点,但我们提出了两种可能的解决方法:在Li层中掺杂Na和在TM层中掺杂Mo,都获得了不错的效果.这一工作为如何突破Li-NiO_(2)的能量密度极限,开发下一代具有高能量密度的层状氧化物阴极提供了新的思路. 展开更多
关键词 Li-ion battery Li_(2)NiO_(3)and Li_(2)NiO_(2) double-electron redox anionic redox theoretical perspective
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