The electronic structures,magnetism and metastable states of DNA  

作　　者：WANG Yongjuan LI Hua DONG Jianmin ZHANG Cha'ngwen PAN Fengchun 

机构地区：[1]School of Physics and Microelectronics, Shandong University, Jinan250100, China

出　　处：《Chinese Science Bulletin》2006年第14期1666-1672,共7页

基　　金：This work was supported by the National High-Technology Research and Development Program of China(863 Program,Grant No.2002AA324050);the Natural Science Foundation of Shandong Province(Grant Nos.Y2002D9 and Y2004A10).

摘　　要：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.The electronic density of states, spinsplittings and atomic magnetic moments of the sixmember ring N204 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 -7.01635×10^3 eV. Those metastable states found in the calculation are at the levels -7.01626× 10^3, -7.01616×1 0^3, -7.01606×1 0^3 and -7.01597×1 0^3 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 N2O4 cluster is very similar to that of some diluted magnetic semiconductors near the Fermi surface.

关 键 词：DNA 电子结构 自旋极化 磁性 半金属 亚稳态 

分 类 号：Q523.1[生物学—生物化学]