Collapse and Stability of functionalized Carbon Nanotubes on Fe (1 0 0) Surface

Abstract

The collapse and stability of carbon nanotubes (CNTs) functionalized by corrosion inhibitor molecules on the Fe (1 0 0) surface were studied using molecular mechanics and molecular dynamics simulations. The results show that the pristine CNTs can approach and even collapse spontaneously onto the Fe surface due to the van der Waals force between them when the CNT diameter exceeds a certain threshold. To avoid collapse of the CNTs, they are randomly side-functionalized by three corrosion inhibitors. When the modification coverage exceeds 4.33%, these modified CNTs can basically maintain their cylindrical structures on the Fe surface. The CNTs, randomly modified by appropriate inhibitor groups, can maintain their cylindrical structure stably, giving them the potential to be used as nanocontainers for maintaining or transporting molecules, etc. Moreover, our findings have great practical significance, and CNTs modified by the organic inhibitor groups can be considered to be environmentally-friendly corrosion inhibitors, which can provide some guidance towards understanding corrosion resistance of CNT-inhibitor composites.