Journal
EUROPEAN PHYSICAL JOURNAL B
Volume 80, Issue 3, Pages 343-349Publisher
SPRINGER
DOI: 10.1140/epjb/e2011-10955-x
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Funding
- National Natural Science Foundation of China (NSFC) [60476047]
- Henan Science and Technology Innovation Talent Support Program [2008HASTIT030]
- NSFC/RGC [HKU705/07]
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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.
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