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小木虫: 金币+0.5, 给个红包，谢谢回帖
贺仪: 金币+1, 谢谢指教！ 2012-05-09 09:35:09
You can set the initial spin for each edge atom in Materias Studio following these steps.
1. Select the edge carbon atoms of one edge,
2. Modify--electronic configuration --spin, you can set the initial spin of these carbon atoms as '+1'.
3. Similarly, you can set the carbon atoms of the other edge as '-1' .
Then the AFM coupling is done.
According to my own experience, CASTEP is much better than DMol in dealing with GNRs. |
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+1/975
