TCM Group, Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE, United Kingdom.
ACS Nano. 2011 Jan 25;5(1):537-45. doi: 10.1021/nn102590b. Epub 2010 Dec 20.
Using first-principles density functional calculations, magnetically induced currents are obtained for zigzag single-walled carbon nanotubes. Clear differences and trends in current flow are observed between the different nanotube families. In particular, for a magnetic field applied along the tube axis, the current response of the λ = 0 infinite nanotubes is paramagnetic, whereas for λ = 1 and 2 nanotubes, the response is diamagnetic. The results are used to predict and interpret the significant changes in NMR properties for small molecules encapsulated inside a tube.
利用第一性原理密度泛函计算，得到了锯齿型单壁碳纳米管的磁诱导电流。在不同的纳米管家族之间，观察到了电流流动的明显差异和趋势。特别是对于沿管轴施加的磁场，λ=0 无限长纳米管的电流响应是顺磁性的，而对于 λ=1 和 2 纳米管，响应是抗磁性的。这些结果被用来预测和解释小分子封装在管内时 NMR 性质的显著变化。
