Orientation effect on the electronic transport properties of C<sub>24sub> fullerene molecule
- 作者：Wen-Kai Zhao ; Chuan-Lu Yang<sup> ; sup><sup>yangchuanlu@263.netsup> ; Jing-Fen Zhao ; Mei-Shan Wang ; Xiao-Guang Ma
- 关键词：C24 fullerene ; Electronic transport properties ; Orientation ; First-principle density-functional theory ; Non-equilibrium Green&rsquo ; s function ; Negative differential resistance
- 刊名：Physica B
- 出版年：2012
- 期刊代码：53_09214526
- 类别：ph
- 出版时间：15 June, 2012
- 卷：407
- 期：12
- 页码：2247-2253
- 文件大小：1697 K
摘要
The transport properties of the cage-like molecule depend on its orientation between the electrodes, but the investigation on the mechanism has not been found. Using first-principle density-functional theory (DFT) and non-equilibrium Green鈥檚 function (NEGF) formalism for quantum transport calculation, we study the electronic transport properties of C<sub>24sub> fullerene molecule with different orientations in Au-C<sub>24sub>-Au two-probe system. The effects of k-point sampling on the Brillouin zone are explored. Our results show that the negative differential resistance of C<sub>24sub> molecule is found in such a system and can be tuned by the molecule's orientation in the two-probe system. We also proposed a mechanism for it. The I-V characteristic under bias voltage is determined. The present findings could be helpful for the application of the C<sub>24sub> molecule in the field of single molecular devices or nanometer electronics.