Mechanical Properties of Hydrogenated Carbon Nanotubes (C4HNTs): A Theoretical Study

Abstract

C4H nanotube (C4HNT) which is a novel kind of hydrogenated carbon nanotubes (CNTs) has gradually attracted much attention due to its unique structure and potential applications. In this work, we systematically studied the mechanical properties of C4HNT using classical molecular dynamics and molecular mechanics simulations. It is found that C4HNT can bear much greater radial pressure than CNT. For example, the collapse pressure of (10, 0) C4HNT can reach 25 GPa, which is more than 4 times that of (10, 0) CNT (6 GPa). However, hydrogenation weakens the value of Young’s modulus of CNT, and leads to the descent of axial strength of CNT. Besides, it is demonstrated that the collapse pressure of C4HNT decreases with increasing tube diameter while the Young’s modulus of C4HNT is independent of tube diameter. And the tube number, chirality, length have no effect on the axial and radial mechanical properties of C4HNT. The results show that C4HNT has much better radial mechanical properties than CNT so that C4HNT may be an ideal filler to enhance the local mechanical support of nanocomposites.