Abstract
Analytical solutions for localized states of zigzag-type nanotube (NT) fragments with various combinations of Klein and Fujita borders are considered using the Huckel approach. It is shown that the equations for determining molecular orbitals (MOs) in systems with two Klein edges are similar to equations for systems with two Fujita edges. An analytical formula for the energies of all π MOs is obtained for systems that have a Klein edge on one side and a Fujita edge on the other. It is established that these systems have n orbitals with energy α that are localized on the Fujita and Klein edges in dependence on the MO symmetry. The degeneracy of edge orbitals indicates that there is a tendency toward single occupancy of them and to the appearance of spin (magnetic) properties. In addition, the energies of the states of different multiplicity for NT fragments (8, 0) are calculated using the CASSCF approach. It is shown that the ground state has a multiplicity of 9, as was also indicated by estimates obtained using the density functional method (B3LYP). It is concluded that zigzag-type NTs with asymmetric edges have a tendency to exhibit spin properties. It is noted that the construction of nanoscale magnetic materials based on them is very promising.
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