Hydrogen dynamics in β-Mg(BH4)2 on the picosecond timescale

被引：12

作者：

Silvi, Luca ^{[1
,2
]}

Roehm, Eva ^{[3
]}

Fichtner, Maximilian ^{[3
]}

Petry, Winfried ^{[1
,2
]}

Lohstroh, Wiebke ^{[1
,2
]}

机构：

[1] Tech Univ Munich, Heinz Maier Leibnitz Zentrum MLZ, Lichtenbergstr 1, D-85748 Garching, Germany

[2] Tech Univ Munich, Phys Dept E13, Lichtenbergstr 1, D-85748 Garching, Germany

[3] Karlsruhe Inst Technol, Inst Nanotechnol, POB 3640, D-76021 Karlsruhe, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 21期

关键词：

X-RAY-DIFFRACTION; ELASTIC NEUTRON-SCATTERING; NUCLEAR-MAGNETIC-RESONANCE; MAGNESIUM BOROHYDRIDE; REORIENTATIONAL MOTION; THERMAL-DECOMPOSITION; CRYSTAL-STRUCTURE; DFT CALCULATIONS; MG(BH4)(2); TETRAHYDROBORATE;

D O I：

10.1039/c6cp00995f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A quasielastic neutron scattering study on beta-Mg(BH4)(2) has been performed to investigate the hydrogen dynamics on the picosecond time-scale. Both vibrational and rotational motions of the [BH4](-) tetrahedra contribute to the signal at low energy transfers. A comprehensive analysis of the elastic and quasielastic incoherent structure factors allowed the separation of different parts. Below 200 K, vibrations and rotations (around the C-2 or C-3 symmetry axis of the [BH4](-) tetrahedra) are well separated. Above that temperature, a transition is observed in the vibrational part, and the spectral weight is shifted towards the quasielastic region. The dynamic transition is not accompanied by any structural phase change but we suggest that it is correlated with the anomalous thermal expansion that has been reported for beta-Mg(BH4)(2).

引用

页码：14323 / 14332

页数：10

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