Sebastiani Daniel, Kudin Konstantin N
Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
ACS Nano. 2008 Apr;2(4):661-8. doi: 10.1021/nn700147w.
Magnetic linear response properties for achiral and chiral carbon nanotubes were investigated with first-principles electronic structure methods. We have computed the magnetic shielding inside and outside the tubes originating from electronic current densities induced by the application of an external magnetic field. This electronic response of the nanotubes was analyzed for external magnetic fields both parallel and perpendicular to the tube axis. The magnetic screening would be experienced by guest molecules inside the tubes, measurable by NMR spectroscopy on isotopically labeled samples. Special attention is given to chiral nanotubes, in which longitudinal fields induce a non-zero longitudinal current density and thus tangential magnetic fields outside the tubes.
采用第一性原理电子结构方法研究了非手性和手性碳纳米管的磁线性响应特性。我们计算了由外部磁场施加引起的电子电流密度所导致的管内外的磁屏蔽。针对与管轴平行和垂直的外部磁场，分析了纳米管的这种电子响应。管内的客体分子会经历磁屏蔽，这可通过对同位素标记样品进行核磁共振光谱测量。特别关注了手性纳米管，其中纵向场会诱导出非零的纵向电流密度，从而在管外产生切向磁场。
