Abstract
Atomic structures of M4(M=Ti and Fe) metal clusters on the surface of single-walled carbon nanotubes (SWNT) are studied by the first principles calculations. The various equilibrium structures and total energies of M4 cluster-SWNT composites are presented, which reveal that the relative energies between the tetrahedral and planar configurations correspond to the wetting properties of metal clusters adsorbed on carbon nanotubes. Electronic properties of the M4+SWNT composites are also presented to show the highly spin polarized behaviors. Our results suggest that the M4+SWNT composite is a simple and typical model to study the interactive effects and architectures of metal clusters absorbed on carbon nanotubes, which can be further exploited for the design of nanoscale electrodes and nanoelectronic devices.
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