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

Tran Doan Huan, Maximilian Amsler, Vu Ngoc Tuoc, Alexander Willand, and Stefan Goedecker
Phys. Rev. B 86, 224110 – Published 19 December 2012
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Abstract

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 the minima-hopping method. We identify a new dynamically stable structure which belongs to the I4122 space group as the lowest-energy phase of zinc borohydride at low temperatures. A low transition barrier between I4122 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 I4122 structure exhibits the same major features as the experimentally synthesized zinc borohydride samples.

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  • Received 18 September 2012

DOI:https://doi.org/10.1103/PhysRevB.86.224110

©2012 American Physical Society

Authors & Affiliations

Tran Doan Huan1, Maximilian Amsler1, Vu Ngoc Tuoc2, Alexander Willand1, and Stefan Goedecker1,*

  • 1Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland
  • 2Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi 10000, Vietnam

  • *stefan.goedecker@unibas.ch

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Issue

Vol. 86, Iss. 22 — 1 December 2012

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