Journal of Nanotechnology / 2010 / Article / Tab 4

Review Article

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 4

Data for model alkylplatinum and nanotube-adsorbate complexes [114].

SpeciesΔE ad(PtC)bd(CO)cq(Pt)dq(CO)eq(C)f

P t M e 3 + 00.83−2.13

PtMe3(CO)+−28.112.041.170.840.09−2.22

PtMe3 ( C O ) 2 + −55.412.05, 2.051.17, 1.170.790.14, 0.14−2.34

PtMe3 ( C O ) 3 + −81.902.05, 2.05, 2.051.17, 1.17, 1.170.740.17, 0.17, 0.17−2.47

PtMe300.60−2.63

PtMe3(CO)−41.191.931.190.68−0.05−2.71

PtMe3(CO)2−63.471.96, 1.961.19, 1.190.75−0.05, −0.05−2.70

PtMe3(CO)3−70.641.98, 1.98, 2.401.19, 1.19, 1.200.750.00, 0.00, −0.17−2.65

P t M e 3 00.31−3.01

PtMe3(CO)−64.411.871.210.53−0.17−3.18

PtMe3 ( C O ) 2 −67.271.91, 1.921.21, 1.220.77−0.25, −0.35−3.03

PtMe3 ( C O ) 3 −77.301.92, 1.93, 2.971.20, 1.21, 1.210.76−0.27, −0.22, −0.22−2.94

P t M e 3 2 0−0.48−3.10

PtMe3(CO)2−−66.811.881.23−0.15−0.40−3.20

PtMe3 ( C O ) 2 2 −86.151.91, 2.031.25, 1.250.65−0.55, −0.56−3.24

PtMe3 ( C O ) 3 2 −107.551.98, 2.00, 2.721.23, 1.24, 1.240.65−0.43, −0.44, −0.45−3.11

P t M e 3 3 0−1.57−3.02

PtMe3(CO)3−−71.741.881.23−1.12−0.38−3.19

PtMe3 ( C O ) 2 3 −93.821.91, 2.081.26, 1.260.08−0.60, −0.73−3.36

PtMe3 ( C O ) 3 3 −130.612.14, 2.15, 2.151.25, 1.26, 1.260.21−0.55, −0.55, −0.55−3.25

Pt-doped SWCNTg00.82−0.41

CO-adsorbed HSWCNTg−41.231.971.190.85−0.12−0.43

(CO)2-adsorbed HSWCNTg−73.672.00, 2.001.19, 1.190.83−0.05, −0.05−0.49

aTotal stabilization energy (in kcal/mol).
bDistance (in Å) between Pt and C of CO.
cDistance (in Å) between C and O of CO.
dPartial charge on Pt.
eNet partial charge on CO.
fNet partial charge on the C atoms adjacent to Pt.
gSinglet.

We are committed to sharing findings related to COVID-19 as quickly as possible. We will be providing unlimited waivers of publication charges for accepted research articles as well as case reports and case series related to COVID-19. Review articles are excluded from this waiver policy. Sign up here as a reviewer to help fast-track new submissions.