Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

Moradian R; Behzad S; Chegel R

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Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

机译：从头计算密度泛函理论研究碳化硅纳米管束的结构和电子性能

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By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger intertube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

机译：通过使用从头算密度函数理论，研究了隔离的和成束的（8,0）和（6,6）碳化硅纳米管（SiCNT）的结构和电子性能。我们的结果表明，对于如此小直径的纳米管，管间相互作用会导致很小的径向变形，而带分裂和半导体能带隙的减小是显着的。我们比较了（8,0）SiCNT束与（10,0）碳纳米管（CNT）束具有相同半径的平衡相互作用能和管间间距。我们发现，相对于（10,0）CNT束，（8,0）SiCNT束中存在较大的管间间距和较弱的管间相互作用，尽管它们具有相同的半径。

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《Physica, B. Condensed Matter》 |2008年第20期|共4页
作者
Moradian R; Behzad S; Chegel R;
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正文语种 eng
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关键词
Density functional theory; SiC nanotube; Bundle; Semiconductor;

机译：密度泛函理论SiC纳米管束半导体;

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专利

1. Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles [J] . Moradian R, Behzad S, Chegel R Physica, B. Condensed Matter . 2008,第19a20期

机译：从头计算密度泛函理论研究碳化硅纳米管束的结构和电子性能
2. Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles [J] . Moradian R, Behzad S, Chegel R Physics Letters, A . 2009,第26期

机译：锂嵌入碳化硅纳米管束的从头算密度函数理论研究
3. Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes [J] . Moradian R, Behzad S, Chegel R Journal of Physics. Condensed Matter . 2008,第46期

机译：多边形化单壁碳化硅纳米管晶体束的从头算密度泛函理论研究
4. Electronic and Magnetic Properties of Yttrium-doped Silicon Carbide Nanotubes: Density Functional Theory Investigations [C] . Jobanpreet S. Khaira, Richa N. Jain, Brahmananda Chakraborty, DAE Solid State Physics Symposium . 2015

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5. Ab initio quantum mechanical studies in electronic and structural properties of carbon nanotubes and silicon nanowires [D] . Matsuda, Yuki 2009

机译：从头算量子力学研究碳纳米管和硅纳米线的电子和结构特性
6. Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory [O] . Tommaso Cavallucci, Valentina Tozzini -1

机译：密度泛函理论揭示了碳化硅缓冲层的内在结构和电子性质
7. The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation [O] . Erkan Tetik, Faruk Karadağ, Muharrem Karaaslan, 2012

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Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

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