利用(5,0)之字形碳纳米管作为千兆赫振荡器的功能化变形控制电偶极矩

IF 0.8 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY
S. Rastani, H. Mostaanzadeh
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引用次数: 0

摘要

采用功能化方法研究了碳纳米管(CNT)壁在作动器和振荡器等纳米机电系统中相对运动所需的电偶极矩(EDM)。原始的(5,0)之字形碳纳米管具有很少的固有电偶极矩(ì),通过在其端缘添加三个-OH官能团来变形。研究了八个生成的同分异构体的性质。吉布斯自由能计算表明,这八种结构比原始碳纳米管更稳定。诱导变形导致电荷不平衡,每种情况下产生较大的电偶极矩。计算了所有情况下产生的偶极矩值。计算并分析了这些结构的带隙能、电导率、态密度(DOS)和红外光谱。研究表明,引起不同程度变形的-OH定位位置(位点选择性)对上述所有参数,尤其是电偶极矩的大小和方向都有显著影响。对于60个碳原子的纳米管,功能化产生了6.9 D左右的大ì,比之前的研究要高。在异构体上施加外电场,具有大偶极矩的碳纳米管会被吸引或排斥,从而发生物理运动或振荡。这种振荡的频率以千兆赫兹为单位。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Control of Electric Dipole Moment using Deformation induced by Functionalization of (5, 0) Zigzag Carbon Nanotubes as Gigahertz Oscillators
Electric dipole moment (EDM) required for the relative motion of carbon nanotube (CNT) walls in nanoelectromechanical systems (NEMS) such as actuators and oscillators is studied by functionalization. Pristine (5, 0) zigzag carbon nanotube with little inherent electric dipole moment (ì) were deformed by adding three –OH functional groups to its end rims. The properties of eight yielded isomers are studied. The Gibbs free energy calculations demonstrate that the eight structures are more stable than pristine CNT. The induced deformation resulted in charge imbalances which developed large electric dipole moments for each case. The values of dipole moments produced for all cases are calculated. The bandgap energy, conductivity, density of state (DOS) and IR spectra of these structures are also computed and analyzed. The study revealed that the location of the –OH positioning (site selectivity) which gives rise to different degrees of deformation has a significant impact on all of the above parameters, especially the magnitude and direction of the electric dipole moment. The functionalization produced large ì of about 6.9 D for 60 carbon atoms nanotube which is higher than in the previous study. Applying an external electric field to the isomers causes the CNTs with large dipole moments to either get attracted or repelled and hence physical movement or oscillation of the nanotube occurs. The frequency of this oscillation is in gigahertz scale.
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来源期刊
CiteScore
3.10
自引率
0.00%
发文量
6
审稿时长
>12 weeks
期刊介绍: Original work in all branches of chemistry is published in the South African Journal of Chemistry. Contributions in English may take the form of papers, short communications, or critical reviews.
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