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New crystal structure prediction of fully hydrogenated borophene by first principles calculations

New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable o...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Wang, Zhiqiang, Lü, Tie-Yu, Wang, Hui-Qiong, Feng, Yuan Ping, Zheng, Jin-Cheng
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5428818/
https://ncbi.nlm.nih.gov/pubmed/28377622
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-00667-x
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