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Effects of Edge Oxidation on the Stability and Half‐Metallicity of Graphene Quantum Dots
Author(s) -
Zhao Meilian,
Yang Feng,
Xue Ying,
Xiao Dan,
Guo Yong
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300768
Subject(s) - quantum dot , graphene , density functional theory , zigzag , hybrid functional , antiferromagnetism , materials science , graphene quantum dot , metal , spin (aerodynamics) , condensed matter physics , spins , chemical physics , nanotechnology , chemistry , computational chemistry , physics , geometry , mathematics , metallurgy , thermodynamics
A comprehensive first‐principles theoretical study of the electronic properties and half‐metallic nature of zigzag edge‐oxidized graphene quantum dots (GQDs) is carried out by using density functional theory (DFT) with the screened exchange hybrid functional of Heyd, Scuseria and Ernzerhof (HSE06). The oxidation schemes include ‐OH, ‐COOH and ‐COO groups. We identify oxidized GQDs whose opposite spins are localized at the two zigzag edges in an antiferromagnetic‐type configuration, showing a spin‐polarized ground state. Oxidized GQDs are more stable than the corresponding fully hydrogenated GQDs. The partially hydroxylated and carboxylated GQDs with the same size exhibit half‐metallic state under almost the same electric‐field intensity whereas fully oxidized GQDs behave as spin‐selective semiconductors. The electric‐field intensity inducing the half metal increases with the length of the partially oxidized GQDs, ranging from M =4 to 7.