Intrinsic dipole moment on the capped carbon nanotubes
Intrinsic dipole moment on the capped carbon nanotubes
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封端碳纳米管的固有偶极矩
DOI：
10.1103/physrevb.80.153413
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发表时间：
2009
影响因子：
3.7
通讯作者：
Y. Okamoto
中科院分区：
文献类型：
--
作者：
M. Otani;S. Okada;Y. Okamoto
由具有三重配位的碳原子组成的纳米级材料的局部原子几何形状和维度对于确定其电子特性至关重要。由于五边形和六边形 C 位之间的局域电子结构差异，发现加帽碳纳米管在其帽区域周围具有 3.5 德拜的固有偶极矩。我们的第一原理总能量计算清楚地表明，带帽纳米管的混合维度导致电荷从纳米管转移到帽区域。这是材料电子极化的机制。此外，结果证实了纳米材料中电子结构和几何结构之间相互作用的重要性。
Local atomic geometry and dimensionality of the nanoscale material consisting of carbon atoms with threefold coordination are crucial for determining their electronic properties. Due to the local electronic structure difference between the pentagonal and hexagonal C sites, the capped carbon nanotubes are found to possess an intrinsic dipole moment of 3.5 debye around their cap region. Our first-principle total-energy calculations clearly indicate that mixed dimensionality of the capped nanotube results in the charge transfer from the nanotube to the cap region. This is a mechanism of the electron polarization of materials. Furthermore the results corroborate the importance of the interplay between the electronic and geometric structures in nanoscale materials.