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Structural, wetting, and electronic properties of metal clusters adsorbed on carbon nanotubes
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10.1063/1.2949691
/content/aip/journal/jap/104/1/10.1063/1.2949691
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/1/10.1063/1.2949691

Figures

Image of FIG. 1.
FIG. 1.

Relaxed structures and relative energies of various clusters with (a), (b) tetrahedral, and (c)–(f) planar configurations on (5,5) and (8,0) SWNTs, respectively. The insets indicate the sideviews of the geometries.

Image of FIG. 2.
FIG. 2.

Relaxed structures and relative energies of various tetrahedral and planar configurations of clusters on (5,5) and (8,0) SWNT. The insets indicate the sideviews of the geometries.

Image of FIG. 3.
FIG. 3.

Optimized configurations, bond lengths, and symmetries of isolated and clusters. Both clusters have a ferromagnetic ground state, with an atomic magnetic moment of for each Ti atom, and for each Fe atom.

Image of FIG. 4.
FIG. 4.

The total DOS of and composites with the lowest total energy. From top to bottom, panels (a)–(d) correspond to composites with the structures shown in Figs. 1(e), 1(f), 2(a), and 2(b), respectively. The Fermi energy is set to 0.0 eV.

Tables

Generic image for table
Table I.

The average bond lengths of metal–carbon atoms (M–C) and metal–metal atoms (M–M) of stable clusters on (5,5) and (8,0) SWNT. and are the binging energies of the planar and tetrahedral clusters on SWNTs, respectively. is the difference between and .

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/content/aip/journal/jap/104/1/10.1063/1.2949691
2008-07-07
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, wetting, and electronic properties of metal clusters adsorbed on carbon nanotubes
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/1/10.1063/1.2949691
10.1063/1.2949691
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