Elastic and structural properties and buckling behavior of single-walled carbon nanotubes under chemical adsorption of atomic oxygen and hydroxyl

Structural and elastic properties and stability characteristics of oxygenated carbon nanotubes under physical adsorption of polymers

“…Due to characterize the buckling behavior of presented models, compressive strain is applied till the structure loses its stability and the buckling occurs [40,41,43]. Considering the pristine CNTs, it is observed that critical buckling load is approximately 49 nN which is in good agreement with previously published data [63,64].…”

“…By fitting a curve with second degree to data set and performing the second derivative of strain energy with respect to applied strain, Young's modulus can be obtained [40,41]. According to the calculations, Young's modulus of pristine single-walled carbon nanotube is obtained around 0.66 TPa which is in good agreement with previously presented data [61,62].…”

“…Then, the system is relaxed for 5 ps and the strain energy corresponding to applied strain is calculated and the desired parameters are calculated and buckling modes are illustrated. Note that the CNT is taken to be large enough (110 Å) in which the effect of geometrical parameters such as boundary condition and chirality can be neglected [40,41,60,61].…”

“…Following [40], a (7,7) CNT with the length of 110 Å is functionalized by atomic oxygen and hydroxyl (OH) groups. Two distribution patterns, namely mapped and random are used for both chemisorbed components.…”

“…To this end, many efforts have been made to perform chemical adsorption of oxygen and hydroxyl on CNTs through different methods [22][23][24][25][26][27][28][29] and various theoretical investigations were carried out to characterize the possibilities of oxygenation of CNTs [30][31][32][33][34][35]. Because of changing the sp2 hybridization of CNTs to sp3 by formation of covalent bond [36][37][38][39][40][41][42][43] the properties of the host nanostructure can be considerably altered, such as producing the highly purified CNTs, considerable increase in their solubility, enhancement of chemical reactivity of graphitic surfaces, being the critical step for further functionalizations, increase the interfacial adhesion A c c e p t e d M a n u s c r i p t 3 in nanocomposites and enhancement of electronic, transport and emission properties to fabricate CNT base gas sensors.…”