Low-energy structures of zinc borohydride $\mbox{Zn}(\mbox{BH}_{4})_{2}$
作者： Tran Doan Huan , Maximilian Amsler , Vu Ngoc Tuoc , Alexander Willand , Stefan Goedecker
DOI: 10.1103/PHYSREVB.86.224110
关键词: Hydrogen storage 、 X-ray crystallography 、 Crystallography 、 Low energy 、 Zinc 、 Borohydride 、 Diffraction 、 Materials science 、 Stable phase
摘要: We present a systematic study of the low-energy structures zinc borohydride, crystalline material proposed for hydrogen storage purpose. In addition to previously structures, many new borohydride are found by utilizing minima-hopping method. identify dynamically stable structure which belongs $I4_122$ space group as most phase at low temperatures. A transition barrier between and $P1$, two lowest-lying phases is predicted, implying that coexistence low-lying possible ambient conditions. An analysis based on simulated X-ray diffraction pattern reveals exhibits same major features experimentally synthesized samples.
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