Negative Ion Conversion by Neutral Carbon Atoms Grazing Scattering from the KI(100) Surface.

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Journal of Chemical Theory and Computation Pub Date : 2025-02-25 Epub Date: 2025-02-11 DOI:10.1021/acs.jctc.4c01719
Yiqing Wang, Hu Zhou, He Wang, Yuan Li, Dong Feng, Kaiwen Chang, Yudi Cong, Zhengqi Liu, Zheyan Tu, Lixun Song, Gang Wu, YaLi Du, Zebin Li, Qiang Wu, Xin Zhang, Zewen Zong, Yu Liu, Yongtao Zhao, Hongfei Zhang, Guangyi Wang, Ximeng Chen
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引用次数: 0

Abstract

In this work, we performed a theoretical calculation of the negative ion conversion by a neutral carbon atom beam grazing scattering from the KI(100) surface. The Madelung potential, image potential, and ML-polarization interaction contributions are included in the calculation of the electron capture energy defect of the valence band near surface anion sites along the projectile incidence direction. The loss of the formed negative ions does not originate from the electron loss to the unoccupied conduction band or neutral exciton states but results from the Coulomb barrier tunneling detachment of the loosely bound affinity electron to the vacuum level during the interaction with surface lattice anion sites. Here, the large fraction of negative-ion conversion (≥50%) within the projectile energy range of Ep ∈ [5.7,14.9] keV implies the present collision system could be directly used to design the next-generation negative carbon ion sources for the study of isotope shifts in electron affinity, electron correlation effects and for the promotion of nerve tissue repair and regeneration by negative carbon ion irradiation.

KI(100)表面中性碳原子掠掠散射的负离子转换。
在这项工作中,我们对KI(100)表面的中性碳原子束掠掠散射进行了负离子转换的理论计算。马德隆势、图像势和ml极化相互作用的贡献被包括在计算表面阴离子位附近价带沿弹丸入射方向的电子捕获能缺陷中。形成的负离子的损失不是由于电子损失到未占据的导带或中性激子态,而是由于在与表面晶格阴离子位点相互作用过程中,松散结合的亲和电子的库仑势垒隧穿脱离到真空水平。这里,在Ep∈[5.7,14.9]keV的弹射能量范围内,负离子转换的比例较大(≥50%),这意味着本碰撞系统可以直接用于设计下一代负碳离子源,用于研究电子亲和和电子相关效应的同位素偏移,以及通过负碳离子照射促进神经组织修复和再生。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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