Structural, wetting, and electronic properties of metal clusters adsorbed on carbon nanotubes
Structural, wetting, and electronic properties of metal clusters adsorbed on carbon nanotubes
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DOI：
10.1063/1.2949691
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发表时间：
2008-07
影响因子：
3.2
通讯作者：
Shijun Yuan;Xueli Wang;Pai Li;Chuanhu Wang;S. Yuan
中科院分区：
文献类型：
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作者：
Shijun Yuan;Xueli Wang;Pai Li;Chuanhu Wang;S. Yuan
用第一性原理计算方法研究了单壁碳纳米管表面M4（M=Ti和Fe）金属团簇的原子结构。M4团簇-单壁碳纳米管复合材料的各种平衡结构和总能量，这表明四面体和平面构型之间的相对能量对应于吸附在碳纳米管上的金属团簇的润湿性。M4+单壁碳纳米管复合材料的电子性质也显示出高度的自旋极化行为。我们的研究结果表明，M4+单壁碳纳米管复合材料是一个简单而典型的模型，以研究相互作用的影响和结构的金属团簇吸附在碳纳米管，这可以进一步利用纳米电极和纳米电子器件的设计。
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.