{"title":"Modified boron-carbon nanotubes as effective sensor devices for environmental pollution control","authors":"E. Dryuchkov, Irina Zaporotskova, D. Zvonareva","doi":"10.1051/e3sconf/202341903005","DOIUrl":null,"url":null,"abstract":"In this article, a theoretical study of the sensing properties of a functionalized amino-group boron-carbon nanotube of the zig-zag type (6.0) containing equal amounts of carbon and boron is discussed. Such a nanotube could act as an element of a sensor device for environmental protection. The simulation was performed within a molecular cluster model using the DFT computational method, the B3LYP functional and the 6-31G basis set. The main characteristics of nanotube functionalization, its sorption and sensory activity with respect to the alkali metal atoms Li, Na, and K are obtained. It is concluded that the system can be used to detect the presence of alkali metal atoms.","PeriodicalId":11445,"journal":{"name":"E3S Web of Conferences","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"E3S Web of Conferences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1051/e3sconf/202341903005","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
In this article, a theoretical study of the sensing properties of a functionalized amino-group boron-carbon nanotube of the zig-zag type (6.0) containing equal amounts of carbon and boron is discussed. Such a nanotube could act as an element of a sensor device for environmental protection. The simulation was performed within a molecular cluster model using the DFT computational method, the B3LYP functional and the 6-31G basis set. The main characteristics of nanotube functionalization, its sorption and sensory activity with respect to the alkali metal atoms Li, Na, and K are obtained. It is concluded that the system can be used to detect the presence of alkali metal atoms.
期刊介绍：
E3S Web of Conferences is an Open Access publication series dedicated to archiving conference proceedings in all areas related to Environment, Energy and Earth Sciences. The journal covers the technological and scientific aspects as well as social and economic matters. Major disciplines include: soil sciences, hydrology, oceanography, climatology, geology, geography, energy engineering (production, distribution and storage), renewable energy, sustainable development, natural resources management… E3S Web of Conferences offers a wide range of services from the organization of the submission of conference proceedings to the worldwide dissemination of the conference papers. It provides an efficient archiving solution, ensuring maximum exposure and wide indexing of scientific conference proceedings. Proceedings are published under the scientific responsibility of the conference editors.
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