【摘 要】
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The electronic density of states, spinsplittings and atomic magnetic moments of the sixmember ring N2C4 cluster with folding configuration in DNA bases have bee
【机 构】
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School of Physics and Microelectronics
【基金项目】
:
国家科技攻关项目;陕西省自然科学基金
论文部分内容阅读
The electronic density of states, spinsplittings and atomic magnetic moments of the sixmember 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 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.
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