Experimental evidence of librational vibrations determining the stability of calcium borohydride

被引：23

作者：

Borgschulte, A. ^{[1
]}

Gremaud, R. ^{[1
]}

Zuettel, A. ^{[1
]}

Martelli, P. ^{[1
]}

Remhof, A. ^{[1
]}

Ramirez-Cuesta, A. J. ^{[2
]}

Refson, K. ^{[3
]}

Bardaji, E. G. ^{[4
]}

Lohstroh, W. ^{[4
]}

Fichtner, M. ^{[4
]}

Hagemann, H. ^{[5
]}

Ernst, M. ^{[6
]}

机构：

[1] EMPA, Swiss Fed Labs Mat Testing & Res Hydrogen & Energ, CH-8600 Dubendorf, Switzerland

[2] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[3] Rutherford Appleton Lab, CSED, Didcot OX11 0QX, Oxon, England

[4] Karlsruhe Inst Technol, Inst Nanotechnol, D-76021 Karlsruhe, Germany

[5] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland

[6] ETH Zurich Phys Chem, CH-8093 Zurich, Switzerland

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 02期

基金：

瑞士国家科学基金会;

关键词：

INELASTIC NEUTRON-SCATTERING; HYDROGEN STORAGE; CRYSTAL-STRUCTURES; LATTICE-DYNAMICS; CA(BH4)(2); PHASE; TRANSFORMATIONS; DIFFRACTION; PHONONS; SPECTRA;

D O I：

10.1103/PhysRevB.83.024102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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(BH(4))(2) using density-functional theory calculations, infrared spectroscopy, and inelastic neutron scattering. We show that the vibrational properties of Ca(BH(4))(2) depend on the specific phase and are hitherto the origin of their differences in stability.

引用

页数：6

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