Hi, everyone
The junction of connections through a charge neutral 5-member ring as below, our calculations yield local spin polarization connected to the nominally unpaired pz electron on the apex C atom. In one article they say that the local spin polarization can be compensated by doping the CNTs. Experimentally, doping could be achieved either chemically with alkali atoms or by applying a back-gate voltage.To simulate this, they dope the junction with two electrons which are then compensated by an equivalent background charge spread uniformly over the whole extended molecule. And they find that doping indeed leads to additional charge around the two apex C atoms which compensates the local spin.
And my question is how can we achieved that dope the junction with two electrons in ATK?
And I also want to know the meaning and the using method of charge in Basis set parameters of ATK.
Thanks!