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ygong2013

新虫 (小有名气)

[求助] Pt nanoclusters

刚涉及这个领域,最近投的一篇文章审稿人提出的两个个问题,不知道怎么回答比较好。

1. The authors use a periodic code for a finite system. This in principle can be done, but as the authors correctly state on p. 4, this leads to artifacts. I can only confirm that and urgently recommend the repetition of all calculations with a non-periodic code.

2. The authors several times discuss core-level energies in the paper, but with the method used for the calculations (effective core potentials) real core-levels are not available. Either the calculations have to be repeated using all-electron methods or the core-level discussions have to be removed.
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hakuna

木虫 (知名作家)

永远不要在文章中讲自己不十分清楚的东西!
对于第一个问题,你得让审稿者相信,你的cell足够大,cluster间的相互作用可以忽略不计;
第二个问题,审稿者已经告诉你怎么做了,要么全电子计算,要么不要讨论那个劳什子的core level. core-level有那么这样么?
第二个问题的审稿人很厚道了
2楼2014-07-05 09:44:56
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ygong2013

新虫 (小有名气)

引用回帖:
2楼: Originally posted by hakuna at 2014-07-05 09:44:56
永远不要在文章中讲自己不十分清楚的东西!
对于第一个问题,你得让审稿者相信,你的cell足够大,cluster间的相互作用可以忽略不计;
第二个问题,审稿者已经告诉你怎么做了,要么全电子计算,要么不要讨论那个劳 ...

谢谢回复,文章已经修改完成。
3楼2014-07-07 09:14:29
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