Table 2 Number of atoms in the simulation super cell for CNT + glycan complexes, the corresponding electronic band gaps, Egap, in eV, and the variation in band gap, ∆Egap, compared to pristine CNT.
From: Carbon nanotubes and nanobelts as potential materials for biosensor
Complex | Number of atoms | Egap | ΔEgap |
|---|---|---|---|
O-linked + CNT(3,1) | 98 | 0.303 | 0.402 |
O-linked + CNT(4,2) | 102 | 0.227 | 0.006 |
N-linked + CNT(6,5) | 413 | 0.332 | 0.635 |
O-linked + CNT(6,5) | 410 | 0.647 | 0.320 |
N-linked + CNT(7,6) | 557 | 0.164 | 0.657 |
O-linked + CNT(7,6) | 554 | 0.454 | 0.367 |
