Details

Autor(en) / Beteiligte

• Dai, X. Q.
• Zhao, J. H.
• Xie, M. H.
• Tang, Y. N.
• Li, Y. H.
• Zhao, B.

Titel

First-principle study of magnetism induced by vacancies in graphene

Ist Teil von

• The European physical journal. B, Condensed matter physics, 2011-04, Vol.80 (3), p.343-349

Ort / Verlag

Berlin/Heidelberg: Springer-Verlag

Erscheinungsjahr

2011

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• . Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet.