A molecular dynamics study of the Si nanowire@carbon nanotube nanocomposite with sp3 interfacial bonding
Abstract Molecular dynamics (MD) simulations are performed to study the mechanical properties of nanocomposite of carbon nanotube (CNT) encapsulating a Si 16 fullerene linked nanowires (Si 16 NW) It is found that Si 16 NW is not coaxial with CNT. Instead, it is adsorbed and hence closer to one side of the internal wall of CNT by forming strong sp 3 bonds. These sp 3 bonds can greatly enhance the limit of CNT against torsional and bending deformation. Due to the protection of CNT, the encapsulated Si 16 NW can maintain its configuration at relatively high torsional angle. The axial Young's modulus of the freestanding Si 16 NW is found to be more than that of bulk Si and much larger than that of the Si nanowires of similar size. Furthermore, the interfacial sp 3 bonds resulted in a strong enhancement of axial maximum strength of encapsulated Si 16 NW. However, it is interesting that filling Si 16 NW into (13, 0) CNT does not enhance the axial tensile strength and elastic modulus of the host CNT.