A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane

被引：13

作者：

Ryan, Kate R. ^{[1
,2
]}

Ramirez-Cuesta, A. J. ^{[1
]}

Refson, Keith ^{[1
]}

Jones, Martin O. ^{[1
,2
]}

Edwards, Peter P. ^{[2
]}

David, William I. F. ^{[1
]}

机构：

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

[2] Univ Oxford, Inorgan Chem Lab, Oxford OX1 0ER, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 26期

基金：

英国工程与自然科学研究理事会;

关键词：

HYDROGEN STORAGE;

D O I：

10.1039/c1cp20587k

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 combination of inelastic neutron scattering (INS) spectroscopy and Raman spectroscopy with periodic density functional theory calculations is used to provide a complete assignment of the vibrational spectra of alpha-lithium amidoborane (alpha-LiNH2BH3). The Born charge density and the atomic motion up to the decomposition temperature have been modelled. These models not only explain the nature of bonding in alpha-LiNH2BH3 but also provide an insight into the atomic mechanisms of its decomposition. The (INS) measurements were performed in the range of 0-4000 cm(-1) on the high-resolution time-of-flight TOSCA INS spectrometer at the ISIS Spallation Neutron Source at the Rutherford Appleton Laboratory.

引用

页码：12249 / 12253

页数：5

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