Structure and electronic properties of a heterojunction between a single wall carbon nanotube and a TiC cluster
Structure and electronic properties of a heterojunction between a single wall carbon nanotube and a TiC cluster
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DOI：
10.1140/epjd/e2007-00089-5
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发表时间：
2007-05
期刊：
影响因子：
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通讯作者：
N. Fujima;R. Tamura;T. Oda
中科院分区：
文献类型：
--
作者：
N. Fujima;R. Tamura;T. Oda
采用基于密度泛函理论的第一性原理计算方法，研究了TiC和TiC单壁碳纳米管Ti48-Ti19C26和Ti19C24-C30异质结的原子结构和电子性质。在结合处，这些衬底彼此平稳地连接在一起，并保持其原始结构和电子性质。本工作中得到的结的结构为从头计算研究碳纳米管和电极的电子输运性质提供了一个现实的模型。
Atomic structures and electronic properties of heterojunctions of Ti-TiC and TiC-single wall carbon nanotube, Ti48-Ti19C26and Ti19C24-C30, are studied by the first principles calculation based on the density functional theory. At the junctions, these substrates are smoothly connected with each other and keep their original structures and electronic properties. The structures of the junctions obtained in the present work give a realistic model to ab initio study for electronic transport properties through the junction of a carbon nanotube and an electrode.