Ab initio structure determination of n-diamond

A systematic computational study on the crystal structure of n-diamond has been performed using first-principle methods. A novel carbon allotrope with hexagonal symmetry R32 space group has been predicted. We name it as HR-carbon. HR-carbon composed of lonsdaleite layers and unique C(3) isosceles tr...

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Pubblicato in:Sci Rep
Autori principali: Li, Da, Tian, Fubo, Chu, Binhua, Duan, Defang, Sha, Xiaojing, Lv, Yunzhou, Zhang, Huadi, Lu, Nan, Liu, Bingbing, Cui, Tian
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group 2015
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Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4547140/
https://ncbi.nlm.nih.gov/pubmed/26299905
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep13447
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