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

Literature Information

Publication Date 2011-06-02
DOI 10.1039/C1CP20587K
Impact Factor 3.676
Authors

A. J. Ramirez-Cuesta, Keith Refson, Peter P. Edwards, William I. F. David


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Abstract

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 α-lithium amidoborane (α-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 α-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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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