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First Principles Study of Work Functions of Double Wall Carbon Nanotubes
Using first-principles density functional calculations, we investigated work
functions (WFs) of thin double-walled nanotubes (DWNTs) with outer tube
diameters ranging from 1nm to 1.5nm. The results indicate that work function
change within this diameter range can be up to 0.5 eV, even for DWNTs with same
outer diameter. This is in contrast with single-walled nanotubes (SWNTs) which
show negligible WF change for diameters larger than 1nm. We explain the WF
change and related charge redistribution in DWNTs using charge equilibration
model (CEM). The predicted work function variation of DWNTs indicates a
potential difficulty in their nanoelectronic device applications.Comment: 11 pages, 3 figures, to appear as rapid communication on Physical
Review
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