The electronic structures,magnetism and metastable states of DNA

The electronic density of states, spin- splittings and atomic magnetic moments of the six- member ring N2C4 cluster with folding configuration in DNA bases have been studied by spin-polarized MS-Xα method. The results showed that there are at least four metastable states near the ground state level ?7.01635×103 eV. Those metastable states found in the calculation are at the levels ?7.01626× 103, ?7.01616×103, ?7.01606×103 and ?7.01597×103 eV, respectively. The electronic structures of those states were found to differ from each other. Therefore, they have different characteristics. The cluster exhib-its metal properties and has a weak antiferromag-netism in the ground state, while it shows ferrimag-netism and half-metal properties in the first metasta-ble state. The distribution of the electronic density of states of the six-member ring N2C4 cluster is very similar to that of some diluted magnetic semicon-ductors near the Fermi surface.