A. V. Okotrub, G. I. Semushkina, A. A. Vorfolomeeva, A. V. Gusel’nikov, L. G. Bulusheva, O. V. Sedelnikova
{"title":"用x射线发射光谱研究包封硫磷链与碳纳米管的相互作用","authors":"A. V. Okotrub, G. I. Semushkina, A. A. Vorfolomeeva, A. V. Gusel’nikov, L. G. Bulusheva, O. V. Sedelnikova","doi":"10.1134/S0022476625040043","DOIUrl":null,"url":null,"abstract":"<p>The <i>K</i><sub>α</sub> and <i>K</i><sub>β</sub> X-ray emission spectra of sulfur and phosphorus encapsulated within single-walled carbon nanotubes are measured using a laboratory X-ray spectrometer for the first time. The obtained spectra are compared with those of their bulk counterparts, namely, plastic sulfur and red phosphorus. Models of sulfur and phosphorus chains are constructed both in their free state and when encapsulated in nanotubes. Quantum chemical calculations are performed to analyze the distribution of the 3<i>p</i> electron density in the valence band. A strong correlation is observed between the positions of the theoretical bands and the shapes of the experimental <i>K</i><sub>β</sub> spectra. By comparing the spectra of free and encapsulated sulfur and phosphorus, we analyze their electronic interactions with the walls of carbon nanotubes. This analysis identifies specific features in the electronic structure of the models that contribute to the observed doping behavior in the nanotubes.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"66 4","pages":"678 - 688"},"PeriodicalIF":1.2000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating the Interaction of Encapsulated Sulfur and Phosphorus Chains with Carbon Nanotubes Using X-Ray Emission Spectroscopy\",\"authors\":\"A. V. Okotrub, G. I. Semushkina, A. A. Vorfolomeeva, A. V. Gusel’nikov, L. G. Bulusheva, O. V. Sedelnikova\",\"doi\":\"10.1134/S0022476625040043\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The <i>K</i><sub>α</sub> and <i>K</i><sub>β</sub> X-ray emission spectra of sulfur and phosphorus encapsulated within single-walled carbon nanotubes are measured using a laboratory X-ray spectrometer for the first time. The obtained spectra are compared with those of their bulk counterparts, namely, plastic sulfur and red phosphorus. Models of sulfur and phosphorus chains are constructed both in their free state and when encapsulated in nanotubes. Quantum chemical calculations are performed to analyze the distribution of the 3<i>p</i> electron density in the valence band. A strong correlation is observed between the positions of the theoretical bands and the shapes of the experimental <i>K</i><sub>β</sub> spectra. By comparing the spectra of free and encapsulated sulfur and phosphorus, we analyze their electronic interactions with the walls of carbon nanotubes. This analysis identifies specific features in the electronic structure of the models that contribute to the observed doping behavior in the nanotubes.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"66 4\",\"pages\":\"678 - 688\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476625040043\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476625040043","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Investigating the Interaction of Encapsulated Sulfur and Phosphorus Chains with Carbon Nanotubes Using X-Ray Emission Spectroscopy
The Kα and Kβ X-ray emission spectra of sulfur and phosphorus encapsulated within single-walled carbon nanotubes are measured using a laboratory X-ray spectrometer for the first time. The obtained spectra are compared with those of their bulk counterparts, namely, plastic sulfur and red phosphorus. Models of sulfur and phosphorus chains are constructed both in their free state and when encapsulated in nanotubes. Quantum chemical calculations are performed to analyze the distribution of the 3p electron density in the valence band. A strong correlation is observed between the positions of the theoretical bands and the shapes of the experimental Kβ spectra. By comparing the spectra of free and encapsulated sulfur and phosphorus, we analyze their electronic interactions with the walls of carbon nanotubes. This analysis identifies specific features in the electronic structure of the models that contribute to the observed doping behavior in the nanotubes.
期刊介绍:
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.