Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 6

Electronic structural data for alkyl- and arylplatinum complexes and their CO adsorbates [45].

Pt complex	Σ^a	q(Pt)^b	Ecelec	ΔG^d	d(Pt−C)^e	d(C≡O)^e	𝜈𝐶≡𝑂^f	q(Pt/CO)^g	q(CO)^h
PtMe3+	297.5°	0.77	−24.02	−8.25	2.116	1.156	2089.3	0.54	0.25
PtPh3+	315.4°	0.77	−16.83	−0.46	2.113	1.160	2055.1	0.54	0.22
Pt-doped phenaline	279.6°	0.74	−28.58	−13.07	2.057	1.161	2050.3	0.40	0.23
Pt-doped sumanene	260.5°	0.77	−35.16	−19.67	2.025	1.163	2043.4	0.39	0.21
Pt-doped corannulene	257.8°	0.59	−34.30	−18.22	1.983	1.179	1949.4	0.26	0.08
Pt-doped C24 fullerene PPP isomer	250.6°	0.69	−31.58	−16.74	2.027	1.167	2017.3	0.32	0.17
Pt-doped C24 fullerene HPP isomer	268.3°	0.66	−32.71	−17.59	1.995	1.166	2026.4	0.30	0.22
(5,0) Pt-doped SWCNT	292.2°	0.53	−36.02	−20.31	1.971	1.179	1949.8	0.12	0.12

^aSum of angles around Pt center (without adsorbate).
^bPartial charge on Pt atom (without adsorbate).
^cElectronic energy of stabilization (in kcal/mol) upon CO adsorption.
^dFree energy of stabilization (in kcal/mol) upon CO adsorption at 298 K.
^eBond length (in Å) between atoms X and Y.
^fVibration frequency (in cm⁻¹) of bound C≡O molecule (cf. 2028.8 cm⁻¹ for unbound free CO).
^gPartial charge of Pt atom in CO-adsorbed Pt complex.
^hPartial charge on bound CO molecule.