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.
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.
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.
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.
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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