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小木虫: 金币+0.5, 给个红包，谢谢回帖
I have not read all your question, but I do know something to answer your question about 'why add one more electron in N's orbital when calculate XAS'.
This method is usually called 'supercell approximation', it is very useful when you wan to calculated optical properties like absorb spectrum, by making fake excited state.
Firstly, you have to make a supercell, in the case from that paper, I guess they already created a supercell in the order to dope the system.
Secondly, by removing one electron from the inner cell of N and add it to the valence shell, to simulate the excited state.
Thirdly, calculate the spectrum of the supercell, it will fit experimental results very well. |
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