Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes
Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes
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DOI：
10.1103/physrevlett.95.076804
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发表时间：
2005-08-12
影响因子：
8.6
通讯作者：
Marzari, N
中科院分区：
文献类型：
--
作者：
Lee, YS;Nardelli, MB;Marzari, N
我们将大规模伽马点电子结构计算与最大局域万尼尔函数方法相结合，有效计算包含数千个原子的复杂系统的能带结构和量子电导，同时保持完全的第一性原理准确性。我们应用这种方法来研究金属单壁碳纳米管中的共价功能化。我们发现费米能周围的能带结构对配体化学性质的依赖性要小得多，而对扰乱共轭网络的 sp(3) 功能化模式的依赖性要小得多。常见的芳基官能团与饱和氢配对时更稳定；即使配对时，它们仍然充当强散射中心，降低已经处于低覆盖度的纳米管的弹道传导性。
We have combined large-scale, Gamma-point electronic-structure calculations with the maximally localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms while maintaining full first-principles accuracy. We have applied this approach to study covalent functionalizations in metallic single-walled carbon nanotubes. We find that the band structure around the Fermi energy is much less dependent on the chemical nature of the ligands than on the sp(3) functionalization pattern disrupting the conjugation network. Common aryl functionalizations are more stable when paired with saturating hydrogens; even when paired, they still act as strong scattering centers that degrade the ballistic conductance of the nanotubes already at low degrees of coverage.