Low-energy structures of zinc borohydride Zn(BH4)(2)

Huan, Tran Doan and Amsler, Maximilian and Tuoc, Vu Ngoc and Willand, Alexander and Goedecker, Stefan. (2012) Low-energy structures of zinc borohydride Zn(BH4)(2). Physical review B: Condensed matter and materials physics, 86 (22). p. 224110.

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Official URL: https://edoc.unibas.ch/73854/

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We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the purpose of hydrogen storage. In addition to previously proposed structures, many new low-energy structures of zinc borohydride are found by utilizing theminima-hopping method. We identify a new dynamically stable structure which belongs to the I4(1)22 space group as the lowest-energy phase of zinc borohydride at low temperatures. A low transition barrier between I4(1)22 and P1, the two lowest-lying phases of zinc borohydride, is predicted, implying that a coexistence of low-energy phases of zinc borohydride is possible at ambient conditions. An analysis based on the simulated x-ray-diffraction pattern reveals that the I4(1)22 structure exhibits the same major features as the experimentally synthesized zinc borohydride samples.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Apr 2020 13:19
Deposited On:16 Apr 2020 13:19

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