Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 2

Binding energy and geometric data for transition metal-doped SWCNTs [110].

Dopant atom (X)	Adsorption mode	Eaelec	d(X−C)^b	q(X)^c
Ni	Exo	0.0	1.905, 1.851, 1.851	0.310
	Endo	1.633	1.791, 1.847, 1.847	−0.004
Pd	Exo	0.0	2.066, 2.009, 2.009	0.195
	Endo	2.552	1.937, 2.022, 2.022	−0.104

^aRelative electronic energy of stabilization (in eV).
^bBond length (in Å) between X atom and adjacent C atoms.
^cPartial charge on X.