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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Detalles Bibliográficos
Autores principales: Wang, Zhiqiang, Lü, Tie-Yu, Wang, Hui-Qiong, Feng, Yuan Ping, Zheng, Jin-Cheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5428818/
https://www.ncbi.nlm.nih.gov/pubmed/28377622
http://dx.doi.org/10.1038/s41598-017-00667-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5428818/
https://www.ncbi.nlm.nih.gov/pubmed/28377622
http://dx.doi.org/10.1038/s41598-017-00667-x

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