碳纳米结构封闭几何形状下水单体和二聚体的封闭效应

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Vishwa K Bhatt, Sajeev S Chacko, Balasaheb J Nagare
{"title":"碳纳米结构封闭几何形状下水单体和二聚体的封闭效应","authors":"Vishwa K Bhatt,&nbsp;Sajeev S Chacko,&nbsp;Balasaheb J Nagare","doi":"10.1007/s12034-024-03335-9","DOIUrl":null,"url":null,"abstract":"<div><p>In the present study, we have confined the smallest water clusters namely, monomer and dimer under various carbon nanotubes and fullerenes using quantum mechanics/molecular mechanics methods. We observed the change in their structural, vibrational, optical and electronic properties as compared to each other as well as against the free monomer and dimer. For monomer, the confinement effect was found to be the greatest for carbon nanotube CNT(7,0) followed by C-60 and then by C-78. However, in the case of the dimer, there was a change in its structure, thus exhibiting different confining effects in each geometry. We also note that, as the diameter of the CNT goes on increasing, the confining effects over the monomer and the dimer go on decreasing. We have also confined a monomer by placing it over one C-60 fullerene, and between two and three C-60 fullerenes at various sites—the hexagon, pentagon and the vertex at different distances from the surface, and compared the extent of confinement. In the vibrational spectra, for short-range interactions, a redshift was observed, whereas a blueshift was seen in the case of long-range interactions as we went from hexagon to pentagon to vertex sites. We have also confirmed the results obtained by studying their structural, vibrational, electronic and optical properties.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"47 4","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effect of confinement of water monomer and dimer under confined geometries of carbon nanostructures\",\"authors\":\"Vishwa K Bhatt,&nbsp;Sajeev S Chacko,&nbsp;Balasaheb J Nagare\",\"doi\":\"10.1007/s12034-024-03335-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the present study, we have confined the smallest water clusters namely, monomer and dimer under various carbon nanotubes and fullerenes using quantum mechanics/molecular mechanics methods. We observed the change in their structural, vibrational, optical and electronic properties as compared to each other as well as against the free monomer and dimer. For monomer, the confinement effect was found to be the greatest for carbon nanotube CNT(7,0) followed by C-60 and then by C-78. However, in the case of the dimer, there was a change in its structure, thus exhibiting different confining effects in each geometry. We also note that, as the diameter of the CNT goes on increasing, the confining effects over the monomer and the dimer go on decreasing. We have also confined a monomer by placing it over one C-60 fullerene, and between two and three C-60 fullerenes at various sites—the hexagon, pentagon and the vertex at different distances from the surface, and compared the extent of confinement. In the vibrational spectra, for short-range interactions, a redshift was observed, whereas a blueshift was seen in the case of long-range interactions as we went from hexagon to pentagon to vertex sites. We have also confirmed the results obtained by studying their structural, vibrational, electronic and optical properties.</p></div>\",\"PeriodicalId\":502,\"journal\":{\"name\":\"Bulletin of Materials Science\",\"volume\":\"47 4\",\"pages\":\"\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-11-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12034-024-03335-9\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s12034-024-03335-9","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

在本研究中,我们利用量子力学/分子力学方法将最小的水团(即单体和二聚体)封闭在各种碳纳米管和富勒烯下。与自由单体和二聚体相比,我们观察了它们在结构、振动、光学和电子特性方面的变化。就单体而言,我们发现碳纳米管 CNT(7,0) 的限制效应最大,其次是 C-60,然后是 C-78。但是,二聚体的结构发生了变化,因此在每种几何形状中都表现出不同的约束效应。我们还注意到,随着 CNT 直径的增大,对单体和二聚体的约束效应也在减小。我们还将单体置于一个 C-60 富勒烯之上,以及两个和三个 C-60 富勒烯之间的不同位置(六角形、五角形和与表面不同距离的顶点),对其进行约束,并比较约束程度。在振动光谱中,我们观察到短程相互作用的红移,而在长程相互作用的情况下,从六边形到五边形再到顶点位置,我们观察到蓝移。我们还通过研究它们的结构、振动、电子和光学特性证实了上述结果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Effect of confinement of water monomer and dimer under confined geometries of carbon nanostructures

In the present study, we have confined the smallest water clusters namely, monomer and dimer under various carbon nanotubes and fullerenes using quantum mechanics/molecular mechanics methods. We observed the change in their structural, vibrational, optical and electronic properties as compared to each other as well as against the free monomer and dimer. For monomer, the confinement effect was found to be the greatest for carbon nanotube CNT(7,0) followed by C-60 and then by C-78. However, in the case of the dimer, there was a change in its structure, thus exhibiting different confining effects in each geometry. We also note that, as the diameter of the CNT goes on increasing, the confining effects over the monomer and the dimer go on decreasing. We have also confined a monomer by placing it over one C-60 fullerene, and between two and three C-60 fullerenes at various sites—the hexagon, pentagon and the vertex at different distances from the surface, and compared the extent of confinement. In the vibrational spectra, for short-range interactions, a redshift was observed, whereas a blueshift was seen in the case of long-range interactions as we went from hexagon to pentagon to vertex sites. We have also confirmed the results obtained by studying their structural, vibrational, electronic and optical properties.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Bulletin of Materials Science
Bulletin of Materials Science 工程技术-材料科学:综合
CiteScore
3.40
自引率
5.60%
发文量
209
审稿时长
11.5 months
期刊介绍: The Bulletin of Materials Science is a bi-monthly journal being published by the Indian Academy of Sciences in collaboration with the Materials Research Society of India and the Indian National Science Academy. The journal publishes original research articles, review articles and rapid communications in all areas of materials science. The journal also publishes from time to time important Conference Symposia/ Proceedings which are of interest to materials scientists. It has an International Advisory Editorial Board and an Editorial Committee. The Bulletin accords high importance to the quality of articles published and to keep at a minimum the processing time of papers submitted for publication.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信