Electronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene

TitleElectronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene
Publication TypeJournal Article
Year of Publication2013
AuthorsXie H, Lu WC, Zhang W, Qin PH, Wang CZ, Ho KM
Journal TitleChemical Physics Letters
Volume572
Pages48-52
Date Published05
Type of ArticleArticle
ISBN Number0009-2614
Accession NumberWOS:000319332600009
Keywordsaugmented-wave method, basis-set, boron-nitride, graphane, graphite, metals, quantum dots, total-energy calculations
Abstract

Triangular graphene nanoflakes (GNFs) embedded in fluorinated graphene are systematically investigated using first-principles density functional theory (DFT) calculations. The electronic and magnetic properties of such nanoflakes depend sensitively on the topology (armchair or zigzag) and the length of the edge of nanofakes. All embedded armchair triangular GNFs are semiconducting with size-dependent band gaps. The embedded zigzag triangular GNFs are magnetic with a ferrimagnetic ground state due to topological frustration of the pi bonds. The magnetic moment scales linear with the size of the triangular GNF. (C) 2013 Elsevier B.V. All rights reserved.

URL<Go to ISI>://WOS:000319332600009
DOI10.1016/j.cplett.2013.03.084