Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes
Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes
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DOI：
10.1103/physrevb.66.041403
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发表时间：
2002-02
影响因子：
3.7
通讯作者：
Chih-Kai Yang;Jijun Zhao;J. Lu
中科院分区：
文献类型：
--
作者：
Chih-Kai Yang;Jijun Zhao;J. Lu
采用第一性原理方法研究了金属（Ti，Al，Au）链在单壁碳纳米管（SWNT）上的结合能和电子结构。我们的计算表明，钛在能量上比金和铝更有利于在各种单壁碳纳米管上形成连续链。钛和碳纳米管之间的相互作用显着修改周围的费米能的Z字形和扶手椅管的电子结构。来自钛链的离域3d $电子在半导体管的带隙区域产生额外的态，将它们转化为金属。
We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first-principles methods. Our calculations have shown that titanium is much more favored energetically over gold and aluminum to form a continuous chain on a variety of SWNT's. The interaction between titanium and carbon nanotube significantly modifies the electronic structures around Fermi energy for both zigzag and armchair tubes. The delocalized $3d$ electrons from the titanium chain generate additional states in the band-gap regions of the semiconducting tubes, transforming them into metals.