TY - JOUR
T1 - Thermodynamical stability of calcium borohydride Ca (B H4) 2
AU - Miwa, Kazutoshi
AU - Aoki, Masakazu
AU - Noritake, Tatsuo
AU - Ohba, Nobuko
AU - Nakamori, Yuko
AU - Towata, Shin Ichi
AU - Züttel, Andreas
AU - Orimo, Shin-Ichi
PY - 2006/11/6
Y1 - 2006/11/6
N2 - We have prepared pure Ca (B H4) 2 without any solvent adducts and determined its structural parameters by powder x-ray diffraction measurement. The crystal structure of Ca (B H4) 2 is found to be orthorhombic with space group Fddd (No. 70). Using this structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca (B H4) 2. The interaction between Ca atoms and B H4 complexes has an ionic character while the internal bonding of B H4 is essentially covalent. It is confirmed that Ca (B H4) 2 obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in a previous study.
AB - We have prepared pure Ca (B H4) 2 without any solvent adducts and determined its structural parameters by powder x-ray diffraction measurement. The crystal structure of Ca (B H4) 2 is found to be orthorhombic with space group Fddd (No. 70). Using this structural information, the first-principles calculations have been performed to investigate the fundamental properties of Ca (B H4) 2. The interaction between Ca atoms and B H4 complexes has an ionic character while the internal bonding of B H4 is essentially covalent. It is confirmed that Ca (B H4) 2 obeys the linear relationship between the heat of formation and the Pauling electronegativity of the cation, which has been proposed in a previous study.
UR - http://www.scopus.com/inward/record.url?scp=33750480201&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33750480201&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.74.155122
DO - 10.1103/PhysRevB.74.155122
M3 - Article
AN - SCOPUS:33750480201
VL - 74
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 15
M1 - 155122
ER -