Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material
文献信息
Matthew R. Hudson, Damian G. Allis, Wayne Ouellette, Bruce S. Hudson
The 2 : 1 amino acid salt of L-alanine with nitric acid was crystallized and the vibrational spectrum measured at 25 K by incoherent inelastic neutron scattering (INS) spectroscopy. The spectrum was simulated using solid-state density functional theory based on a new 90 K structure determination. A feature observed at approximately 450 cm−1 in the INS spectrum of L-alanine alaninium nitrate is noticeably absent in the calculation. Raman spectroscopy reveals spectral differences between the spectra at 77 and 293 K with a 450 cm−1 feature appearing at low temperature. The nature of these spectral changes and the disagreement between the INS spectrum and its simulation are discussed in relation to an apparent structural change involving motion of a proton at low (<90 K) temperature.
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Physical Chemistry Chemical Physics

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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