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].


Analyte	Average charge transfer^a	HOMO−LUMO gap (eV)	Change in HOMO−LUMO gap (eV)

None	N/A	0.74	0

CO^b	0.05	0.78	0.04

NO^c	0.28	0.74	0.00

	−0.18	0.75	0.01

	0.09	0.81	0.07

H₂	0.34	0.70	−0.04

C₂H₄	0.25	0.88	0.14

C₂H₂	0.38	0.88	0.14

^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.

Journal of Nanotechnology

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 9