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.
引用
收藏
页数：9
相关论文
共 50 条
  • [21] First-principles studies of the caged germanium clusters with gold doping and their adsorption on graphdiyne nanosheets
    Zhang, Yaming
    Zhao, Wuduan
    Lu, Jun
    Zhang, Yunfeng
    Zhang, Haibao
    Li, Xiaojun
    JOURNAL OF MOLECULAR LIQUIDS, 2023, 370
  • [22] First-principles studies on carbon nanotubes functionalized with azomethine ylides
    Cho, Eunseog
    Shin, Seokmin
    Yoon, Young-Gui
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (31): : 11667 - 11672
  • [23] First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron
    Lau, KC
    Pati, R
    Pandey, R
    Pineda, AC
    CHEMICAL PHYSICS LETTERS, 2006, 418 (4-6) : 549 - 554
  • [24] Electronic Structure of Carbon Doped Boron Nitride Nanotubes: A First-Principles Study
    Kahaly, Mousumi Upadhyay
    Waghmare, Umesh V.
    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2008, 8 (08) : 4041 - 4048
  • [25] First-principles insight on interaction behavior of diethylbenzene and ethyltoluene on α-arsenene nanoring
    Nagarajan, V.
    Chandiramouli, R.
    MATERIALS TODAY COMMUNICATIONS, 2020, 25
  • [26] Boron Fullerenes: A First-Principles Study
    Nevill Gonzalez Szwacki
    Nanoscale Research Letters, 3
  • [27] Boron fullerenes: A first-principles study
    Szwacki, Nevill Gonzalez
    NANOSCALE RESEARCH LETTERS, 2008, 3 (02): : 49 - 54
  • [28] First Principles Studies of Extrinsic and Intrinsic Defects in Boron Nitride Nanotubes
    Mashapa, M. G.
    Chetty, N.
    Ray, S. Sinha
    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2012, 12 (10) : 7807 - 7814
  • [29] First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping
    Chen Ling-Na
    Ma Song-Shan
    OuYang Fang-Ping
    Xiao Jin
    Xu Hui
    CHINESE PHYSICS B, 2011, 20 (01)
  • [30] First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping
    陈灵娜
    马松山
    欧阳芳平
    肖金
    徐慧
    Chinese Physics B, 2011, 20 (01) : 545 - 551
12345