Guest Species/Discrete Carbon Nanotube Inner Phase Charge Transfer and ExternalIonization

The possibility of forming endohedral nanomaterials by introducing guest species into the inner phase of a carbon nanotube may give rise to altered composite system properties through spontaneous inner phase charge transfer and electrostatic interactions. Density functional calculations have been carried out in an effort to illustrate the criterion for guest species/discrete carbon nano-tube inner phase charge transfer and for determining the donor region for external ionization of the composite guest-host system. As confining host systems, a series of discrete (7,7) nanotubes of various lengths, as well as fixed length (8,8) and (9,0) nanotubes were used; in neutral and charged states. The specific cases of charge transfer and electron donor regions are identified and characterized through the examination of a set of endohedral probe species (Na, HF, Br, CN⁻) and point charge model calculations.