Comparison of electronic and geometric structures of nanotubes with subnanometer diameters: a density functional theory study
C Kamal, A Chakrabarti - Physical Review B—Condensed Matter and …, 2007 - APS
All-electron calculations based on density functional theory have been carried out to study
the electronic structures of single-walled nanotubes with subnanometer diameters. Present
studies suggest the need for performing all-electron calculations, specifically for the
nanotubes with very small diameters. Complete geometry optimization is found to be very
crucial for predicting the electronic properties. We report here the electronic properties of two
of the smallest single-walled carbon nanotubes (SWCNTs)—an armchair (2, 2) and a zigzag …
the electronic structures of single-walled nanotubes with subnanometer diameters. Present
studies suggest the need for performing all-electron calculations, specifically for the
nanotubes with very small diameters. Complete geometry optimization is found to be very
crucial for predicting the electronic properties. We report here the electronic properties of two
of the smallest single-walled carbon nanotubes (SWCNTs)—an armchair (2, 2) and a zigzag …
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