Abstract

Modification of boron-carbon nanotubes (BCNTs) by functional groups is an urgent task in relation to the intensive development of the nanoindustry, in particular, nano- and microelectronics. A nanotube modified in this way can be used as an element of a sensor device for detecting trace amounts of various substances, for example, metals that make up salts and alkalis. The paper discusses the possibility of creating a high-performance sensor based on a single-layer boron-carbon BC₅ nanotube, surface-modified with a functional amine group (–NH₂). The results of quantum chemical studies show that the functional amine group is attached to a BCNT of the (6, 0) type at a distance of 0.16 nm (when modified to both a surface carbon atom and a boron atom), and to BCNT of the type (6, 6), at a distance of 0.16 nm when a group is attached to a carbon atom and 0.17 nm when attached to an atom, which indicates the emergence of a chemical bond between the investigated BCNT and amine group. The results of the computer simulation of the interaction between a surface-modified BC₅ nanotube and alkali metal atoms (lithium, sodium, potassium) to be initialized are presented. The sensory interaction of a modified boron-carbon nanosystem with metal atoms is studied, in which the the selected atoms are identified at a certain distance. During the interaction with alkali metal atoms in the BC₅ + NH₂ complex, the number of carriers increases due to the transfer of electron density from metal atoms to the modified BCNT. The results presented in this article are obtained in the molecular cluster model by quantum-chemical calculations using the DFT calculation method with the exchange-correlational functional B3LYP (split-valence basis set 6-31G). It is proved that the amine-modified boron-carbon BC₅ of the nanotube exhibits a sensory response to these alkali metal atoms and can be used as an element of a sensing device.

中文翻译：

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以胺基为传感元件的表面改性硼碳 BC5 纳米管：理论研究

摘要

通过官能团对硼碳纳米管（BCNTs）进行改性是与纳米工业，特别是纳米和微电子学的密集发展相关的一项紧迫任务。以这种方式改性的纳米管可以用作传感器装置的元件，用于检测微量的各种物质，例如构成盐和碱的金属。本文讨论了创建基于单层硼碳 BC ₅纳米管的高性能传感器的可能性，该纳米管表面用官能胺基团（-NH ₂）。量子化学研究的结果表明，官能胺基团以 0.16 nm 的距离连接到 (6, 0) 型 BCNT 上（当同时修饰为表面碳原子和硼原子时），并且连接到 BCNT 上类型（6, 6），当一个基团连接到碳原子时距离为 0.16 nm，当连接到原子时距离为 0.17 nm，这表明在所研究的 BCNT 和胺基之间出现了化学键。_{表面改性的 BC 5}之间相互作用的计算机模拟结果介绍了要初始化的纳米管和碱金属原子（锂、钠、钾）。研究了改性硼碳纳米系统与金属原子的感官相互作用，其中选定的原子在一定距离处被识别。在与BC ₅ + NH ₂配合物中碱金属原子的相互作用过程中，由于电子密度从金属原子转移到改性BCNT，载流子的数量增加。本文介绍的结果是在分子簇模型中通过量子化学计算获得的，使用 DFT 计算方法和交换相关泛函 B3LYP（分裂价基组 6-31G）。证明胺改性硼碳BC ₅纳米管对这些碱金属原子表现出感官反应，可用作传感装置的元件。