Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

Table 1

Tensile properties of F-CNTs with different functionalized configurations.

	CNT	F-CNT-1	F-CNT-2	F-CNT-3	F-CNT-4
Young’s modulus (TPa)	1.03	0.68	0.692	0.669	0.676
Failure strain	0.264	0.266	0.25	0.26	0.239
Maximum stress (GPa)	188	134	117	123	112
Maximum potential energy increment (eV)	597.59	593.53	554.25	582.91	504.35