First-principles predicted low-energy structures of NaSc(BH4)4
نویسندگان
چکیده
منابع مشابه
First-principles predicted low-energy structures of NaSc(BH4)4.
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH4)4 crystallizes in the crystallographic space group Cmcm where each sodium (scandium) atom is surrounded by six scandium (sodium) atoms. A careful investigation of this phase based on ab initio calculations indicates that the structure is dynamically unstable and gives rise to an energe...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4869194