Atomic chemisorption on graphene with Stone–Thrower–Wales defects

✍ Scribed by L. Chen; H. Hu; Yu. Ouyang; H.Z. Pan; Y.Y. Sun; F. Liu

• Book ID: 104009562
• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 978 KB
• Volume: 49
• Category: Article
• ISSN: 0008-6223
• DOI: 10.1016/j.carbon.2011.04.043

✦ Synopsis

Using first-principles calculations, we investigate the chemisorption of H, N, and P atoms on a graphene substrate with or without Stone-Thrower-Wales (STW) defects. Energetically, all three atoms are preferred to adsorb onto the defect sites by an energy difference of $0.683-2.143 eV. In both the intrinsic and defected graphene, H atom adsorbs on top of a C atom, while N and P atoms adsorb at the bridge site between two C atoms with the N atom breaking the underneath C-C bond in the STW defect. Changes of atomic, electronic and magnetic structures associated with the atomic chemisorption on STW defects in graphene are discussed.