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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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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:Sci Rep
Prif Awduron: Wang, Zhiqiang, Lü, Tie-Yu, Wang, Hui-Qiong, Feng, Yuan Ping, Zheng, Jin-Cheng
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Nature Publishing Group UK 2017
Pynciau:
Mynediad Ar-lein: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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