Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO Molecule |
Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO Molecule |
Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO Molecule |
Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO Molecule |
Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO Molecule |
Table 3. Electron Densities (ρ). Laplacian of Electron Densities
(▼2ρ) for Interaction of CNT and DNTs with CO
Molecule |
Complex |
ρ (e/a03) |
▼2ρ
(e/a05)
|
Complex |
ρ
(e/a03) |
▼2ρ
(e/a05)
|
CNT-d |
2.23×10-1
|
1.84×10-2
|
CNT-p |
6.79×10-3
|
3.10×10-1
|
SCNT-d |
1.78×10-1
|
4.21×10-2
|
SCNT-p |
4.09×10-2
|
1.39×10-1
|
NCNT-d |
1.21×10-1
|
5.92×10-1
|
NCNT-p |
5.48×10-2
|
8.76×10-2
|
BCNT-d |
7.11×10-3
|
2.39×10-2
|
BCNT-p |
6.05×10-3
|
1.76×10-2
|