The Structural, Energetic and Electronic Properties of Doped Carbon Nanotubes by Encapsulation of MCp2 (M=Fe, Co, Ni): a Theoretical Investigation
| Autor: | Cao, Fenglei, Ren, Wei, Xu, Xianfang, Tong, Ye-Xiang, Zhao, Cunyuan |
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| Rok vydání: | 2011 |
| Předmět: | |
| Zdroj: | Chem. Phys. Lett. 512, 81 (2011) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.cplett.2011.07.010 |
| Popis: | Metallocenes can be encapsulated inside the carbon nanotubes. The structural, energetic and electronic properties of organometallic MCp2@SWCNT are obtained from DFT method. We verify that such encapsulation is noncovalent functionalization, and examined binding energies and charge transfers of MCp2@(16,0)SWCNT systems. Consistent with recent experimental findings, the optimal distance between FeCp2 center and near tube-wall is 4.7 (5.1) {\AA} for the configuration where MCp2's five-fold axis is parallel (vertical) to nanotube axis, while the minimal diameter is 9.4 (10.2) {\AA} to exothermically encapsulate FeCp2 molecules. Finally we clarify the doping effects near the bandgap by encapsulations of CoCp2 and NiCp2. Comment: Supplementary data: Coordinates of MCp2 molecules, (16,0) SWCNT and MCp2@(16,0) SWCNT http://dx.doi.org/10.1016/j.cplett.2011.07.010 |
| Databáze: | arXiv |
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