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ygong2013新蟲 (小有名氣)
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[求助]
Pt nanoclusters
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剛涉及這個(gè)領(lǐng)域,最近投的一篇文章審稿人提出的兩個(gè)個(gè)問題,不知道怎么回答比較好。 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. |
木蟲 (知名作家)
新蟲 (小有名氣)
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