| Budget Amount *help |
¥3,610,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥210,000)
Fiscal Year 2007: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2006: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2005: ¥2,000,000 (Direct Cost: ¥2,000,000)
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| Research Abstract |
To investigate structures and electronic properties of the junctions of carbon nanotubes and transition-metals, we propose a structural model of the heterojunciton of titanium- titanium carbide- single wall carbon nanotube(SWNT), and calculate the structure and electronic states of the junction by the first principles calculation based on the model ; (1) optimization of the structure of Ti-TiC junction (Ti48-Ti19C20) by the GGA USPP band calculation, (2) optimization of the structure of TiC-(3,3) SWNT junction(Ti48-C30) by the GGA-USPP band calculation, (3) optimization of the structure of TiC-SWNT (Ti19C25-C30) by the GGA LCAO calculation, and (4) optimization of structures of Ti dusters on SWNT.
As a result, the following properties of the junctions are obtained ; (1) the structures of Ti, TiC, SWNT in the model are well kept the original structures after the optimization, (2) a dimerization of C atoms occurs on the surface of TiC, and makes the surface structure similar to the cross section of (3,3) SWNT that connects TiC with SWNT, and (3) Ti clusters are wetly adsorbed on the surface of SWNT.
In conclusion, the model proposed in the present work well describes the structure of the hetrojunction of Ti-TiC-SWNT and is expected to be a candidate of the structural model to investigate the electronic transfer properties through the junction.
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