Experimental evidence of librational vibrations determining the stability of calcium borohydride
Experimental evidence of librational vibrations determining the stability of calcium borohydride
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振动振动决定硼氢化钙稳定性的实验证据
DOI：
10.1103/physrevb.83.024102
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发表时间：
2011
影响因子：
3.7
通讯作者：
M. Ernst
中科院分区：
文献类型：
--
作者：
A. Borgschulte;R. Gremaud;A. Züttel;Pascal Martelli;A. Remhof;A. Ramirez‐Cuesta;K. Refson;E. Bardají;W. Lohstroh;M. Fichtner;H. Hagemann;M. Ernst
固体中氢振动的高能是其对热力学性质产生强烈影响的根源。复杂氢化物的特殊结构放大了这种影响。我们用密度泛函理论计算、红外光谱和非弹性中子散射研究了Ca(BH4)2的三种同素异形体的振动性质。结果表明，Ca(BH4)2的振动性质依赖于特定的相，也是迄今为止它们稳定性差异的根源。
The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 using density-functional theory calculations, infrared spectroscopy, and inelastic neutron scattering. We show that the vibrational properties of Ca(BH4)2 depend on the specific phase and are hitherto the origin of their differences in stability.