{"title":"KI(100)表面中性碳原子掠掠散射的负离子转换。","authors":"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","doi":"10.1021/acs.jctc.4c01719","DOIUrl":null,"url":null,"abstract":"<p><p>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 <i>E</i><sub>p</sub> ∈ [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.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"2012-2020"},"PeriodicalIF":5.5000,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Negative Ion Conversion by Neutral Carbon Atoms Grazing Scattering from the KI(100) Surface.\",\"authors\":\"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\",\"doi\":\"10.1021/acs.jctc.4c01719\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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 <i>E</i><sub>p</sub> ∈ [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.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\" \",\"pages\":\"2012-2020\"},\"PeriodicalIF\":5.5000,\"publicationDate\":\"2025-02-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Theory and Computation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jctc.4c01719\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/2/11 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.4c01719","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/11 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Negative Ion Conversion by Neutral Carbon Atoms Grazing Scattering from the KI(100) Surface.
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.
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.