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Polymerization of Silicon-Doped Heterofullerenes: an Ab Initio Study |
| LI Ji-Ling1;XIA Yue-Yuan1;ZHAO Ming-Wen1;LIU Xiang-Dong1;SONG Chen1;LI Li-Juan1;LI Feng2;HUANG Bo-Da3 |
| 1School of Physics and Microelectronics, Shandong University, Jinan 2501002Department of Physics, Taishan University, Tai'an 2710213School of Information Science and Engineering, Shandong University, Jinan 250100 |
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LI Ji-Ling, XIA Yue-Yuan, ZHAO Ming-Wen et al 2008 Chin. Phys. Lett. 25 246-249 |
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Abstract We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C50Si10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory. The optimized configuration of the C40Si20-based nanowire exhibits a regular dumbbell-shaped chain nanostructure. The electronic structure calculations indicate that the HOMO--LUMO gaps of the heterofullerene-based materials can be greatly modified by substitutionally doping with Si atoms and show a decreasing trend with increase cluster size. Unlike the band structures of the
conventional wide band gap silicon carbide nanomaterials, the C40Si20-based nanowire has a very narrow direct band gap of 0.087eV.
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| Keywords:
71.20.Tx
61.46.-w
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Received: 29 June 2007
Published: 27 December 2007
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| PACS: |
71.20.Tx
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(Fullerenes and related materials; intercalation compounds)
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61.46.-w
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(Structure of nanoscale materials)
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