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Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations
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10.1063/1.2894507
/content/aip/journal/apl/92/10/10.1063/1.2894507
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/10/10.1063/1.2894507
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Figures

Image of FIG. 1.
FIG. 1.

(a) The local map of configuration near the adsorbing site. (b) The band structure of the configuration. Red and blue lines represent spin-up and spin-down branches, respectively. The Fermi level is at and is indicated by dotted line. (c) DOS and PDOS (only the more interesting contributions) of the configuration. For clarity and convenience, the local maps near the Fermi level are presented and the DOS is scaled down. The Fermi level is indicated by dotted line. (e) The isosurface of the difference spin density at the isovalue of for . Red, blue, and pink balls represent F, N, and B atoms, respectively.

Image of FIG. 2.
FIG. 2.

The optimized configurations and DOSs of fluorinated BN (8,0) nanotubes with F atoms adsorbing on B atoms in different ways: [(a) and (d)] for , [(b) and (e)] for , and [(c) and (f)] for . Red, blue, and pink balls represent F, N, and B atoms, respectively. The Fermi level is indicated by dotted line.

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/content/aip/journal/apl/92/10/10.1063/1.2894507
2008-03-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/10/10.1063/1.2894507
10.1063/1.2894507
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