Graphane Nanoribbons: A Theoretical Study

Details Graphane Nanoribbons: A Theoretical Study Graphane Nanoribbons: A Theoretical Study

2010-01-25

arxiv.org/abs/1001.4407v2

Phys. Rev. B 81, 205417 (2010)

Physics

Condensed Matter

Materials Science

Accepted for publication in Phys. Rev. B 81, xxxx (2010); http://link.aps.org/doi/10.1103/PhysRevB.81.205417

Scientific paper

10.1103/PhysRevB.81.205417

In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also nonmagnetic, adjacent dangling bonds of bare zigzag ribbons have antiferromagnetic ordering at the same edge. Band gaps of the H-passivated zigzag and armchair nanoribbons exponentially depend on their width. Detailed analysis of adsorption of C, O, Si, Pt, Ti, V and Fe atoms on the graphane ribbon surface reveal that functionalization of graphane ribbons is possible via these adatoms. It is found that C, O, V and Pt atoms have tendency to replace H atoms of graphane. We showed that significant spin polarizations in graphane can be achieved through creation of domains of H-vacancies and CH-divacancies.

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