Boron trifluoride interaction studies on graphdiyne nanotubes - A first-principles insight

被引：55
|
作者：
Maria, J. Princy [1 ]
Nagarajan, V. [1 ]
Chandiramouli, R. [1 ]
机构：
[1] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 738卷
关键词：
Nanotube; Graphdiyne; BF3; Charge transfer; GENERALIZED GRADIENT APPROXIMATION; ELECTRONIC-PROPERTIES; OPTICAL-PROPERTIES; CYANOGEN CHLORIDE; CARBON NANOTUBES; PHOSGENE GAS; ADSORPTION; NANOSHEET; MOLECULES; GRAPHYNE;
D O I：
10.1016/j.cplett.2019.136841
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We investigated the adsorption of boron trifluoride (BF3) gas molecules on graphdiyne nanotube (G2YNT) based on first-principles studies. We ensured the stability of G2YNT using cohesive energy and found stable. G2YNT shows semiconductor properties. Thus, it is used as the base material to adsorb BF3 gas molecules. The band structure modification and changes in the electron density is noticed via the projected density of states (PDOS) spectrum. Also, the electron density variation in G2YNT reveals the adsorption of BF3 molecules. The results of the work suggest that G2YNT is a promising material to perceive the existence of toxic BF3 molecules.
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页数：9
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