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中国物理学会期刊

半导体性单壁碳纳米管与其石墨衬底表面相互作用的第一性原理计算

CSTR: 32037.14.aps.58.7147

First-principles calculation on interaction between a semiconducting single-walled carbon nanotube and its graphite substrate

CSTR: 32037.14.aps.58.7147
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  • 利用基于密度泛函理论的计算方法,研究了处于石墨(HOPG)表面的半导体性单壁碳纳米管,发现碳纳米管下面的石墨受碳管的作用向下凹陷,而纳米管本身虽然保持其形状不变,但它的电子态受石墨衬底影响,造成导带下移,禁带宽度明显减小.

     

    The interaction between a semiconducting single-walled carbon nanotube and its graphite substrate was studied by calculation based on the density functional theory. Between two contact configurations of the system energy minimum, a series of metastable contact configurations of the carbon nanotube on the graphite were optimized, and the atomic structures of these contact configurations and the related energy bands of the system were determined. It is found that the interaction makes the contacted graphite surface concave and the band gap of the carbon nanotube narrow, which may be significant to the carbon-based nanodevice strategy.

     

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