Journal of Nanotechnology / 2010 / Article / Tab 6

Review Article

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 6

Electronic structural data for alkyl- and arylplatinum complexes and their CO adsorbates [45].

Pt complexΣaq(Pt)b E c e l e c ΔGdd(Pt−C)ed(CO)e 𝜈 𝐶 𝑂 f q(Pt/CO)gq(CO)h

P t M e 3 + 297.5°0.77−24.02−8.252.1161.1562089.30.540.25
P t P h 3 + 315.4°0.77−16.83−0.462.1131.1602055.10.540.22
Pt-doped phenaline279.6°0.74−28.58−13.072.0571.1612050.30.400.23
Pt-doped sumanene260.5°0.77−35.16−19.672.0251.1632043.40.390.21
Pt-doped corannulene257.8°0.59−34.30−18.221.9831.1791949.40.260.08
Pt-doped C24 fullerene PPP isomer250.6°0.69−31.58−16.742.0271.1672017.30.320.17
Pt-doped C24 fullerene HPP isomer268.3°0.66−32.71−17.591.9951.1662026.40.300.22
(5,0) Pt-doped SWCNT292.2°0.53−36.02−20.311.9711.1791949.80.120.12

aSum of angles around Pt center (without adsorbate).
bPartial charge on Pt atom (without adsorbate).
cElectronic energy of stabilization (in kcal/mol) upon CO adsorption.
dFree energy of stabilization (in kcal/mol) upon CO adsorption at 298 K.
eBond length (in Å) between atoms X and Y.
fVibration frequency (in cm−1) of bound CO molecule (cf. 2028.8 cm−1 for unbound free CO).
gPartial charge of Pt atom in CO-adsorbed Pt complex.
hPartial charge on bound CO molecule.

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