1. The electronic structures, magnetism and metastable states of DNA.
- Author
-
Wang Yongjuan, Li Hua, Dong Jianmin, Zhang Changwen, and Pan Fengchun
- Subjects
- *
DNA , *NUCLEIC acids , *ELECTRONIC structure , *POLARIZATION (Nuclear physics) , *MAGNETISM , *MATHEMATICAL physics - Abstract
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 -7.01 597×10³ eV, respectively. The electronic structures of those states were found to differ from each other. Therefore, they have different characteristics. The cluster exhibits metal properties and has a weak antiferromagnetism in the ground state, while it shows ferrimagnetism and half-metal properties in the first metastable 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 semiconductors near the Fermi surface. [ABSTRACT FROM AUTHOR]
- Published
- 2006
- Full Text
- View/download PDF