Potential Magnetic Properties of Nanotubes (N, 0) with Klein and Fujita Edgesстатья
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Дата последнего поиска статьи во внешних источниках: 2 апреля 2014 г.
Аннотация:Analytical solutions for localized states of zigzagtype nanotube (NT) fragments with various
combinations of Klein and Fujita borders are considered using the Hückel 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 mul
tiplicity of 9, as was also indicated by estimates obtained using the density functional method (B3LYP). It is
concluded that zigzagtype 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.