Journal of Nanotechnology / 2010 / Article / Tab 5

Review Article

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].

AdsorbateXSpin stateΔE ad(PtX)bd(XX)cq(Pt)dq(X2)eq(C)f

NoneN/ASinglet0N/AN/A0.82N/A−0.41
N/ATriplet0N/AN/A0.84N/A−0.49

H2HSinglet−11.321.66, 1.682.160.77−0.34−0.33
HTriplet−6.021.66, 1.662.190.74−0.34−0.43

C2H4CH2Singlet−26.432.31, 2.201.430.95−0.25−0.35
CH2Triplet−24.742.31, 2.301.420.92−0.16−0.37

C2H2CHSinglet−31.362.13, 2.101.320.98−0.38−0.34
CHTriplet−25.292.17, 2.151.300.92−0.27−0.31

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.

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