First-principles determination of the ground-state structure of Mg(BH4)2

Riccarda Caputo; Adem Tekin; Wieslawa Sikora; Andreas Züttel

doi:10.1016/j.cplett.2009.09.019

First-principles determination of the ground-state structure of Mg(BH₄)₂

Riccarda Caputo^*, Adem Tekin, Wieslawa Sikora, Andreas Züttel

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

35 Citations (Scopus)

Abstract

The ground-state structure of magnesium tetrahydroborate, Mg(BH₄)₂, is still under debate. The experimentally and theoretically proposed structures mismatch, and even among the computationally determined structures a disagreement still exists. The main debated question is related to the lattice stability of the proposed structures. We combined several computational methods to build and compute the lowest energy structure. We found that the building motif of the crystalline structure of alkali and earth-alkaline metal tetrahydroborates is dictated by the coordination of metal atom. We report here the case of Mg(BH₄)₂.

Original language	English
Pages (from-to)	203-209
Number of pages	7
Journal	Chemical Physics Letters
Volume	480
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.09.019
Publication status	Published - 8 Oct 2009
Externally published	Yes

Funding

The project was supported by European Commission DG Research RTN Marie Curie Actions-Hydrogen (contract MRTN-CT-2006-032474 ). The computer facilities at EMPA in Dübendorf, Switzerland and the Danish Center for Scientific Computing are highly appreciated.

Funders	Funder number
European Commission DG Research RTN Marie Curie Actions-Hydrogen	MRTN-CT-2006-032474

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abstract = "The ground-state structure of magnesium tetrahydroborate, Mg(BH4)2, is still under debate. The experimentally and theoretically proposed structures mismatch, and even among the computationally determined structures a disagreement still exists. The main debated question is related to the lattice stability of the proposed structures. We combined several computational methods to build and compute the lowest energy structure. We found that the building motif of the crystalline structure of alkali and earth-alkaline metal tetrahydroborates is dictated by the coordination of metal atom. We report here the case of Mg(BH4)2.",

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AB - The ground-state structure of magnesium tetrahydroborate, Mg(BH4)2, is still under debate. The experimentally and theoretically proposed structures mismatch, and even among the computationally determined structures a disagreement still exists. The main debated question is related to the lattice stability of the proposed structures. We combined several computational methods to build and compute the lowest energy structure. We found that the building motif of the crystalline structure of alkali and earth-alkaline metal tetrahydroborates is dictated by the coordination of metal atom. We report here the case of Mg(BH4)2.

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First-principles determination of the ground-state structure of Mg(BH₄)₂

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