Theory for designing mechanically stable single- and double-walled SiGe nanopeapods

Herein, we utilized molecular dynamic (MD) simulations using LAMMPS software and selecting Tersoff and Lennard-Jones potentials to design and investigate mechanical properties of (8,8), (9,9), (10,10), and (11,11) single-walled and (8,8)@(11,11) double-walled silicon-germanium (SiGe) armchair nanopeapods. The number of encapsulated fullerenes and the working temperature were changed as variables to evaluate the mechanical properties. The larger nanopeapods had lower Young's modulus and failure strain, but, surprisingly enough, no significant variation was found in failure strain values by increasing the number of Si30Ge30 cages and the temperature (300-900 K). Overall, higher mechanical properties were the case for double-walled SiGe nanopeapods and that the more the number of encapsulated cages, the lower the mechanical properties whatever the nanopeapod. Amazingly, fullerenes remained undamaged even after the SiGe nanopeapods ruptured. Thus, thermally/mechanically stable nanopeapods developed theoretically herein can be considered potential super-carriers for drug and gene encapsulation.

Automated summary

Molecular dynamic simulations were utilized to investigate the mechanical properties of silicon-germanium armchair nanopeapods, revealing that the number of encapsulated fullerenes and the working temperature influenced the mechanical properties. Double-walled SiGe nanopeapods exhibited higher mechanical properties.