Energy and temperature dependence of rigid unit modes in AlPO4-5
文献信息
Gordon J. Kearley, Yun Liu, Dehong Yu, Richard A. Mole, Chris D. Ling, Ray L. Withers
For structures that can be treated as networks of rigid, corner-connected polyhedra, the dominant distortion modes can be described by so-called rigid unit modes that are close to zero frequency. This type of behaviour is common in zeolitic/zeotypic materials such as the AlPO4 family of compounds and has been suggested by some authors to play a significant role in molecular diffusion within the pores of such compounds. We explore the energy and temperature dependence of these modes in AlPO4-5 using inelastic neutron scattering and heat capacity measurements. Ab initio based computational modelling is also used to assign the observed dynamic behaviour to rigid unit modes. We observe that these rigid unit modes persist down to very low temperatures and show no signs of freezing out.
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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.














