4.6 Article

Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations

Journal

PHYSICAL REVIEW B
Volume 79, Issue 15, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.153401

Keywords

ab initio calculations; density functional theory; graphene; ground states; nanostructured materials; van der Waals forces

Funding

  1. FAPESP
  2. CNPq

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We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and strongly attractive edge interactions. All results were obtained using ab initio total-energy density functional theory calculations with the inclusion of parametrized van der Waals interactions.

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