Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 4

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

Species	ΔE ^a	d(PtC)^b	d(CO)^c	q(Pt)^d	q(CO)^e	q(C)^f
PtMe3+	0			0.83		−2.13
PtMe3(CO)^+	−28.11	2.04	1.17	0.84	0.09	−2.22
PtMe3(CO)2+	−55.41	2.05, 2.05	1.17, 1.17	0.79	0.14, 0.14	−2.34
PtMe3(CO)3+	−81.90	2.05, 2.05, 2.05	1.17, 1.17, 1.17	0.74	0.17, 0.17, 0.17	−2.47
PtMe3	0			0.60		−2.63
PtMe3(CO)	−41.19	1.93	1.19	0.68	−0.05	−2.71
PtMe3(CO)2	−63.47	1.96, 1.96	1.19, 1.19	0.75	−0.05, −0.05	−2.70
PtMe3(CO)3	−70.64	1.98, 1.98, 2.40	1.19, 1.19, 1.20	0.75	0.00, 0.00, −0.17	−2.65
PtMe3−	0			0.31		−3.01
PtMe3(CO)^−	−64.41	1.87	1.21	0.53	−0.17	−3.18
PtMe3(CO)2−	−67.27	1.91, 1.92	1.21, 1.22	0.77	−0.25, −0.35	−3.03
PtMe3(CO)3−	−77.30	1.92, 1.93, 2.97	1.20, 1.21, 1.21	0.76	−0.27, −0.22, −0.22	−2.94
PtMe32−	0			−0.48		−3.10
PtMe3(CO)^2−	−66.81	1.88	1.23	−0.15	−0.40	−3.20
PtMe3(CO)22−	−86.15	1.91, 2.03	1.25, 1.25	0.65	−0.55, −0.56	−3.24
PtMe3(CO)32−	−107.55	1.98, 2.00, 2.72	1.23, 1.24, 1.24	0.65	−0.43, −0.44, −0.45	−3.11
PtMe33−	0			−1.57		−3.02
PtMe3(CO)^3−	−71.74	1.88	1.23	−1.12	−0.38	−3.19
PtMe3(CO)23−	−93.82	1.91, 2.08	1.26, 1.26	0.08	−0.60, −0.73	−3.36
PtMe3(CO)33−	−130.61	2.14, 2.15, 2.15	1.25, 1.26, 1.26	0.21	−0.55, −0.55, −0.55	−3.25
Pt-doped SWCNT^g	0			0.82		−0.41
CO-adsorbed HSWCNT^g	−41.23	1.97	1.19	0.85	−0.12	−0.43
(CO)2-adsorbed HSWCNT^g	−73.67	2.00, 2.00	1.19, 1.19	0.83	−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.