Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes
Table 5
Binding energy and geometrical data for nanotube-adsorbate complexes C69H20Pt(X2) with side-on binding motif [113, 114].
Adsorbate
X
Spin state
ΔE a
d(PtX)b
d(XX)c
q(Pt)d
q(X2)e
q(C)f
None
N/A
Singlet
0
N/A
N/A
0.82
N/A
−0.41
N/A
Triplet
0
N/A
N/A
0.84
N/A
−0.49
H2
H
Singlet
−11.32
1.66, 1.68
2.16
0.77
−0.34
−0.33
H
Triplet
−6.02
1.66, 1.66
2.19
0.74
−0.34
−0.43
C2H4
CH2
Singlet
−26.43
2.31, 2.20
1.43
0.95
−0.25
−0.35
CH2
Triplet
−24.74
2.31, 2.30
1.42
0.92
−0.16
−0.37
C2H2
CH
Singlet
−31.36
2.13, 2.10
1.32
0.98
−0.38
−0.34
CH
Triplet
−25.29
2.17, 2.15
1.30
0.92
−0.27
−0.31
aTotal stabilization energy (in kcal/mol).
bDistances (in Å) between Pt and each X of X2.
cDistance (in Å) between X and X of X2.
dPartial charge on Pt.
eNet partial charge on X2.
fNet partial charge on the C atoms of the SWCNT adjacent to Pt.
