Molecular dynamics study of core–shell structure from carbon nanotube and platinum nanowire. Issue 8 (24th May 2018)

• Record Type: Journal Article
• Authors: Zhang, Danhui; Liu, Zhongkui; Yang, Houbo; Liu, Anmin
• Is Part Of: Molecular simulation. Volume 44:Issue 8(2018)
• Page Start: 648
• Page End: 652
• Publication Date: 2018-05-24
• Subjects: Molecular dynamics simulation -- carbon nanotube -- platinum nanowires; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2018.1426854
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: The interaction between the carbon nanotubes (CNTs) and platinum (Pt) nanowires (NWs) was investigated using forced field-based molecular dynamics (MD) simulations. Our results display that the Pt NW can induce the self-assembly of the CNTs to form a shell-core structure, this is because of the van der Waals interaction and the offset face-to-face π – π stacking interaction. The diameter of the CNT plays a major role in the formation of shell–core structure. Furthermore, the position of the CNT on the Pt NW also affects the formation of shell–core configuration, whereas the cross section of the NWs has a negligible effect on the fabrication process. Moreover, the interaction between multi-wall carbon nanotube and Pt nanowires was also discussed in detail, it is worth noting that the formation conformation of the CNT is also much more stable.