Journal of Nanotechnology / 2010 / Article / Tab 3

Review Article

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 3

Binding energy and geometrical data for nanotube-adsorbate complexes C69H20Pt(XY) with end-on binding motif [114].

AdsorbateSpin stateΔE ad(PtX)bd(XY)cq(Pt)dq(XY)eq(C)f

NonegSinglet0N/AN/A0.82N/A−0.41
Triplet0N/AN/A0.84N/A−0.49

COg,hSinglet−41.231.971.190.85−0.12−0.43
Triplet−33.091.961.200.83−0.15−0.46

OCg,hSinglet−6.982.421.180.87−0.02−0.41
Triplet−6.782.351.190.88−0.06−0.45

( 𝐂 O ) 2 g , h Singlet−73.672.00, 2.001.19, 1.190.83−0.05, −0.05−0.49
Triplet−58.952.00, 2.001.19, 1.190.78−0.02, −0.02−0.49

( 𝐂 O ) 3 h Singlet−71.351.98, 2.00, 3.131.19, 1.19, 1.190.770.01, −0.01, −0.06−0.37
Triplet−73.742.03, 2.03, 2.411.18, 1.18, 1.190.760.05, 0.05, −0.13−0.46

NOhDoublet-s −46.971.911.240.99−0.39−0.39
Doublet-t −56.491.911.240.99−0.39−0.39
Quartet−46.172.001.250.95−0.38−0.34

ONhDoublet-s −23.182.141.270.98−0.37−0.34
Doublet-t −32.712.141.270.98−0.37−0.34
Quartet−29.992.121.291.00−0.44−0.33

( 𝐍 O ) 2 h Singlet−69.942.10, 2.121.24, 1.240.99−0.24, −0.28−0.36
Triplet−77.752.12, 2.121.24, 1.240.99−0.25, −0.25−0.35

N H 3 i Singlet−31.792.25N/A0.880.18−0.44
Triplet−31.282.23N/A0.870.18−0.50

( 𝐍 H 3 ) 2 i Singlet−57.102.27, 2.27N/A0.920.18, 0.18−0.48
Triplet−55.302.26, 2.26N/A0.860.19, 0.19−0.49

N2Singlet−24.722.081.160.91−0.14−0.41
Triplet−25.902.051.160.91−0.18−0.44

( N 2 ) 2 i Singlet−43.912.16, 2.161.16, 1.160.93−0.09, −0.09−0.42
Triplet−41.682.16, 2.161.16, 1.160.89−0.09, −0.09−0.41

aTotal stabilization energy (in kcal/mol).
bDistance (in Å) between Pt and X of XY.
cDistance (in Å) between X and Y of XY.
dPartial charge on Pt.
eNet partial charge on XY.
fNet partial charge on the C atoms of the SWCNT adjacent to Pt.
g[20].
h(XY)n refers to an n X-end adsorbed HSWCNT fragment.
iEnd-on adsorption.

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