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

^*Bu çalışma için yazışmadan sorumlu yazar

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

35 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	203-209
Sayfa sayısı	7
Dergi	Chemical Physics Letters
Hacim	480
Basın numarası	4-6
DOI'lar	https://doi.org/10.1016/j.cplett.2009.09.019
Yayın durumu	Yayınlandı - 8 Eki 2009
Harici olarak yayınlandı	Evet

Finansman

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.

Finansörler	Finansör numarası
European Commission DG Research RTN Marie Curie Actions-Hydrogen	MRTN-CT-2006-032474

Belgeye Erişim

10.1016/j.cplett.2009.09.019

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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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