Magnetic Response of Single-Walled Carbon Nanotubes Induced by an External Magnetic Field

被引：50

作者：

Kibalchenko, Mikhail ^{[1
]}

Payne, Mike C. ^{[1
]}

Yates, Jonathan R. ^{[2
]}

机构：

[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England

[2] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

ACS NANO | 2011年 / 5卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

carbon nanotubes; nuclear magnetic resonance; magnetically induced currents; nucleus-independent chemical shift; density functional theory; first-principles; molecule encapsulation; NMR CHEMICAL-SHIFTS; DENSITY-FUNCTIONAL CALCULATIONS; ENCAPSULATION; ADSORPTION; MICROSCOPY; REACTIVITY; MOLECULES;

D O I：

10.1021/nn102590b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 particilar, for a magnetic field applied along the tube axis, the current response of the lambda = 0 infinite nanotubes is paramagnetic, whereas for lambda = 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.

引用

页码：537 / 545

页数：9

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