First principles study of magnetism in nanographenes

Details First principles study of magnetism in nanographenes First principles study of magnetism in nanographenes

2007-06-06

arxiv.org/abs/0706.0863v2

J. Chem. Phys. 127, 124703 (2007) (5 pages)

Physics

Chemical Physics

20 pages, 4 figures

Scientific paper

10.1063/1.2770722

Magnetism in nanographenes (also know as polycyclic aromatic hydrocarbons, or PAHs) are studied with first principles density functional calculations. We find that an antiferromagnetic (AFM) phase appears as the PAH reaches a certain size. This AFM phase in PAHs has the same origin as the one in infinitely long zigzag-edged graphene nanoribbons, namely, from the localized electronic state at the zigzag edge. The smallest PAH still having an AFM ground state is identified. With increased length of the zigzag edge, PAHs approach an infinitely long ribbon in terms of (1) the energetic ordering and difference among the AFM, ferromagnetic (FM), and nonmagnetic (NM) phases and (2) the average local magnetic moment at the zigzag edges. These PAHs serve as ideal targets for chemical synthesis of nanographenes that possess magnetic properties. Moreover, our calculations support the interpretation that experimentally observed magnetism in activated carbon fibers originates from the zigzag edges of the nanographenes.

Affiliated with

Also associated with

No associations

Rating

First principles study of magnetism in nanographenes does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First principles study of magnetism in nanographenes, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First principles study of magnetism in nanographenes will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-357246