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

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• 作者：Xiaofang Li ; Qingzhong Xue ; Zilong Liu ; Cuicui Ling ; Yehan Tao ; Tiantian Wu
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：July 24, 2014
• 年：2014
• 卷：118
• 期：29
• 页码：16087-16094
• 全文大小：538K
• ISSN：1932-7455

文摘

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鈥檚 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鈥檚 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.