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

Publication: Research - peer-reviewJournal article – Annual report year: 2009

NullPointerException

View graph of relations

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 languageEnglish
JournalChemical Physics Letters
Publication date2009
Volume480
Journal number4-6
Pages203-209
ISSN0009-2614
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 16
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

ID: 4348683