Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 3

Binding energy and geometrical data for nanotube-adsorbate complexes C₆₉H₂₀Pt(XY) with end-on binding motif [114].

Adsorbate	Spin state	ΔE ^a	d(PtX)^b	d(XY)^c	q(Pt)^d	q(XY)^e	q(C)^f
None^g	Singlet	0	N/A	N/A	0.82	N/A	−0.41
	Triplet	0	N/A	N/A	0.84	N/A	−0.49
CO^g,h	Singlet	−41.23	1.97	1.19	0.85	−0.12	−0.43
	Triplet	−33.09	1.96	1.20	0.83	−0.15	−0.46
OC^g,h	Singlet	−6.98	2.42	1.18	0.87	−0.02	−0.41
	Triplet	−6.78	2.35	1.19	0.88	−0.06	−0.45
(𝐂O)2^g,h	Singlet	−73.67	2.00, 2.00	1.19, 1.19	0.83	−0.05, −0.05	−0.49
	Triplet	−58.95	2.00, 2.00	1.19, 1.19	0.78	−0.02, −0.02	−0.49
(𝐂O)3^h	Singlet	−71.35	1.98, 2.00, 3.13	1.19, 1.19, 1.19	0.77	0.01, −0.01, −0.06	−0.37
	Triplet	−73.74	2.03, 2.03, 2.41	1.18, 1.18, 1.19	0.76	0.05, 0.05, −0.13	−0.46
NO^h	Doublet-s	−46.97	1.91	1.24	0.99	−0.39	−0.39
	Doublet-t	−56.49	1.91	1.24	0.99	−0.39	−0.39
	Quartet	−46.17	2.00	1.25	0.95	−0.38	−0.34
ON^h	Doublet-s	−23.18	2.14	1.27	0.98	−0.37	−0.34
	Doublet-t	−32.71	2.14	1.27	0.98	−0.37	−0.34
	Quartet	−29.99	2.12	1.29	1.00	−0.44	−0.33
(𝐍O)2^h	Singlet	−69.94	2.10, 2.12	1.24, 1.24	0.99	−0.24, −0.28	−0.36
	Triplet	−77.75	2.12, 2.12	1.24, 1.24	0.99	−0.25, −0.25	−0.35
N H3^i	Singlet	−31.79	2.25	N/A	0.88	0.18	−0.44
	Triplet	−31.28	2.23	N/A	0.87	0.18	−0.50
(𝐍H3)2^i	Singlet	−57.10	2.27, 2.27	N/A	0.92	0.18, 0.18	−0.48
	Triplet	−55.30	2.26, 2.26	N/A	0.86	0.19, 0.19	−0.49
N2	Singlet	−24.72	2.08	1.16	0.91	−0.14	−0.41
	Triplet	−25.90	2.05	1.16	0.91	−0.18	−0.44
(N2)2^i	Singlet	−43.91	2.16, 2.16	1.16, 1.16	0.93	−0.09, −0.09	−0.42
	Triplet	−41.68	2.16, 2.16	1.16, 1.16	0.89	−0.09, −0.09	−0.41

^aTotal stabilization energy (in kcal/mol).
^bDistance (in Å) between Pt and X of XY.
^cDistance (in Å) between X and Y of XY.
^dPartial charge on Pt.
^eNet partial charge on XY.
^fNet partial charge on the C atoms of the SWCNT adjacent to Pt.
^g[20].
^h(XY)_n refers to an n X-end adsorbed HSWCNT fragment.
ⁱEnd-on adsorption.