期刊
ACS NANO
卷 5, 期 1, 页码 537-545出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn102590b
关键词
carbon nanotubes; nuclear magnetic resonance; magnetically induced currents; nucleus-independent chemical shift; density functional theory; first-principles; molecule encapsulation
类别
资金
- EPSRC [EP/F032773/1]
- Royal Society
- Engineering and Physical Sciences Research Council [EP/F032773/1] Funding Source: researchfish
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.
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