Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes

Table 1

Binding energy and geometric data for main group element-doped SWCNTs [110].

Dopant atom (X)	Adsorption mode	Eaelec	d(X−C)^b	q(X)^c
Sn	Exo	0.0	2.184, 2.145, 2.145	0.643
	Endo	4.287	2.112, 2.111, 2.111	0.501
Se	Exo	0.0	2.121, 2.032, 2.032	0.797
	Endo	3.768	2.083, 1.988, 1.988	0.578
Te	Exo	0.0	2.268, 2.163, 2.163	0.987
	Endo	4.828	3.013, 2.260, 2.260	0.496

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