Super flexibility and stability of graphene nanoribbons under severe twist

Abstract

The structure and properties of nanostructured materials formed upon deformation are determined to a great extent by the states of stress and strain and the regimes of deformation. The nanostructures and properties of the graphene nanoribbons (GNRs) subjected to severe twist deformation were studied using molecular dynamics (MD) simulations. The GNRs show superflexibility and withstanding severe twisting, which leads to GNR nanostructures transforming from flat to twisted and then getting thoroughly coiled and fail. The appearance of a decreasing Young's moduli of the GNRs was observed with increasing rotation in general. The chirality has little effect on the Young's moduli of flat GNRs, whereas the degree of the GNR aspect ratio does. The severely twisted GNRs follow a similar rule but with slightly decreased Young's moduli (∼0.1 TPa), which demonstrates that the twisted GNRs maintain their stiff nature. The electronic properties of the GNRs under severely twisted conditions also show slight changes studied by density-functional theory (DFT) simulations. The stable mechanical properties and structure changes of GNRs under severely twisted conditions makes them a good candidate in some polymers, enhancing the load transfer and interfacial bonding by adding the twisted GNRs.

Twisted helical armchair graphene nanoribbons: mechanical and electronic properties

“…, 6a-f, the bond distribution of C-C bonds of various helical conformation that C-C bonds are not elongated homogenously for N =8 H & F passivized AGNRs as torsional strain increased in ascending order for (a) M = 1.0 <, (b) M = 8.5 <, (c) M = 7.5 <, (d) M = 6.5 <, (e) M = 5.5 <, and (f) M = 4.5, behavior which has also been reported in earlier studies[29,50,56,57].…”

“…Note that helical conformations can either be self-assembled or be fabricated by several growth and fabrication techniques that have been successfully used to produce different chiral systems [17][18][19]. Recently, a range of synthesis methods has been developed to obtain twisted GNRs [20][21][22][23], which opens up a new possible route to potential applications of chiral systems including THz generation [24][25][26][27], stretchable electronics [28,29], nonlinear electronics [30][31][32], and spin selectivity [33][34][35][36][37].…”

Extracting the inner wall from nested double-walled carbon nanotube by platinum nanowire: molecular dynamics simulations

“…24,25 The COMPASS is a rst ab initio force-eld that enables accurate prediction of various gas phase and condensed phase properties of most of the common organic and inorganic materials. The force eld can be expressed as a sum of valence (or bond), cross-term, and nonbond interactions: [26][27][28]…”

Energy localization, Fano resonances, and nonlinear meta-optics

“…As an example, we mention a nanoribbon cut off a graphene sheet with the zigzag edges. The study of twisted nanoribbons has been conducted in several papers [16][17][18] with the main focus on stability due to severe twists and nonelastic deformations. Here consider the case when all bonds remain but become stretched due to weak twists.…”