Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 5

Binding energy and geometrical data for nanotube-adsorbate complexes C₆₉H₂₀Pt(X₂) with side-on binding motif [113, 114].


Adsorbate	X	Spin state	ΔE ^a	d(PtX)^b	d(XX)^c	q(Pt)^d	q(X₂)^e	q(C)^f

None	N/A	Singlet	0	N/A	N/A	0.82	N/A	−0.41
None	N/A	Triplet	0	N/A	N/A	0.84	N/A	−0.49

H₂	H	Singlet	−11.32	1.66, 1.68	2.16	0.77	−0.34	−0.33
H₂	H	Triplet	−6.02	1.66, 1.66	2.19	0.74	−0.34	−0.43

C₂H₄	CH₂	Singlet	−26.43	2.31, 2.20	1.43	0.95	−0.25	−0.35
C₂H₄	CH₂	Triplet	−24.74	2.31, 2.30	1.42	0.92	−0.16	−0.37

C₂H₂	CH	Singlet	−31.36	2.13, 2.10	1.32	0.98	−0.38	−0.34
	CH	Triplet	−25.29	2.17, 2.15	1.30	0.92	−0.27	−0.31

^aTotal stabilization energy (in kcal/mol).
^bDistances (in Å) between Pt and each X of X₂.
^cDistance (in Å) between X and X of X₂.
^dPartial charge on Pt.
^eNet partial charge on X₂.
^fNet partial charge on the C atoms of the SWCNT adjacent to Pt.

Journal of Nanotechnology

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 5