Journal of Nanotechnology / 2010 / Article / Tab 9

Review Article

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 9

Charge transfer and HOMO−LUMO gap data for nanotube-adsorbate complexes with side-on binding motif [113, 114].

AnalyteAverage charge transferaHOMO−LUMO gap (eV)Change in HOMO−LUMO gap (eV)

NoneN/A0.740

COb0.050.780.04

NOc0.280.740.00

N H 3 d −0.180.750.01

N 2 e 0.090.810.07

H20.340.70−0.04

C2H40.250.880.14

C2H20.380.880.14

aRepresents charge donated from the Pt-doped SWCNT to the adsorbate.
bRepresents (CO)2-adsorbed HSWCNT.
cRepresents (NO)2-adsorbed HSWCNT.
dRepresents (NH3)2-adsorbed HSWCNT.
eRepresents (N2)2-adsorbed HSWCNT.

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