title: Novel nanoscroll structures from carbon nitride layers.
abstract: Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, owing to their tunable diameter and large accessible surface area. They have been successfully synthesized from different materials. In this work, we investigate, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based g-C3 N4 , and heptazine-based g-C3 N4 . Our results show that stable nanoscrolls can be formed for each of these structures. Possible synthetic routes to produce these nanostructures are also addressed.
authors.affiliation: Applied Physics Department, State University of Campinas, Campinas-SP 13083-959 (Brazil). eric.perim@gmail.com.
authors.forename: Eric
authors.initials: E
authors.lastname: Perim
authors.forename: Douglas S
authors.initials: DS
authors.lastname: Galvao
keywords: computational chemistry; graphene; molecular dynamics; nanostructures; nanotechnology