Dynamical formation of graphene and graphane nanoscrolls

Author(s)

Pereira Junior, M. L. ^[1] ; Ribeiro Junior, L. A. ^[1] ; Galvao, D. S. ^{[2, 3]} ; De Sousa, J. M. ^[4]

Affiliation

^[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF - Brazil

^[2] Univ Estadual Campinas, Appl Phys Dept, Campinas, SP - Brazil

^[3] Univ Estadual Campinas, Ctr Comp Engn & Sci, Campinas, SP - Brazil

^[4] Fed Inst Educ Sci & Technol Piaui, Sao Raimundo Nonato, Piaui - Brazil

• Document type: Journal article
• Source: Chemical Physics Letters; v. 780, OCT 2021.
• Web of Science Citations: 0

Abstract

Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a carbon nanotube (CNT) have been studied by molecular dynamics simulations for three configurations: (1) graphene/graphene/CNT; (2) graphene/graphane/CNT, and (3) graphane/graphane/CNT. Graphane refers to a fully hydrogenated graphene nanoribbon. Nanoscroll formation is observed for configurations (1) and (2) for temperatures 300-1000 K, while nanoribbons wrap CNT without nanoscroll formation for configuration (3). (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC