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First principles study of magnetism in nanographenes
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10.1063/1.2770722
    + View Affiliations - Hide Affiliations
    Affiliations:
    1 Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
    2 Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
    3 Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
    a) Author to whom correspondence should be addressed. Tel.: (865) 574-5199. Fax: (865) 576-5235. Electronic mail: jiangd@ornl.gov
    J. Chem. Phys. 127, 124703 (2007); http://dx.doi.org/10.1063/1.2770722
/content/aip/journal/jcp/127/12/10.1063/1.2770722
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2770722

Figures

Image of FIG. 1.
FIG. 1.

Defining a rectangular polycyclic aromatic hydrocarbon, PAH . Here and indicate the lengths of zigzag and armchair edges, respectively. Carbon atoms are in black and H atoms in white.

Image of FIG. 2.
FIG. 2.

Change of normalized energetic difference between the AFM and NM phases of PAH with the dimension of the zigzag edge, . Corresponding value for an infinitely long ribbon is also plotted.

Image of FIG. 3.
FIG. 3.

Isosurfaces of spin density magnetization for the AFM (a) and FM (b) phases of PAH [4,3]. Dark and light isosurfaces are 0.075 and , respectively. Only C–C bonds are shown (C–H bonds not shown).

Image of FIG. 4.
FIG. 4.

Isosurfaces of spin density magnetization for (a) PAH [7,5] AFM phase; (b) PAH [9,5] AFM phase phases; (c) PAH [7,5] FM phase; (d) PAH [9,5] FM phase. Dark and light isosurfaces are 0.075 and , respectively. Only C–C bonds are shown (C–H bonds not shown).

Tables

Generic image for table
Table I.

Relative energies of antiferromagnetic (AFM), ferromagnetic (FM), and nonmagnetic (NM) phases of PAHs.

Generic image for table
Table II.

Total magnetic moments and total spin up moments for the FM phase ( and ), total spin up moments for the AFM phase, and largest local magnetic moment on the edge carbons for the FM and AFM phases ( and ).

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/content/aip/journal/jcp/127/12/10.1063/1.2770722
2007-09-27
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles study of magnetism in nanographenes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/12/10.1063/1.2770722
10.1063/1.2770722
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