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Structural, elastic, and electronic properties of orthorhombic NH3BH3: An ab initio study

โœ Scribed by Qi Song; Yu-Qing Hou; Li-Sha Li; Zhen-Yi Jiang; Bo Zhou; Xiao-Dong Zhang

Book ID
113849733
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
560 KB
Volume
407
Category
Article
ISSN
0921-4526

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The structural, electronic, bonding, and elastic properties of the low-temperature orthorhombic phase of NH 3 BH 3 are studied by means of first-principles total energy calculations based on the pseudopotential method. The calculated structural parameters of NH 3 BH 3 are found to be in good agreeme