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Resolving anharmonic lattice dynamics in molecular crystals with x-ray diffraction and terahertz spectroscopy
Physical Review Letters ( IF 8.385 ) Pub Date : 
Martin Hutereau; Peter A. Banks; Ben Slater; J. Axel Zeitler; Andrew D. Bond; Michael T. Ruggiero

Molecular crystals are increasingly being used for advanced applications, ranging from pharmaceutics to organic electronics, with their utility dictated by a combination of their three-dimensional structures and molecular dynamics – with anharmonicity in the low-frequency vibrations crucial to numerous bulk phenomena. Through the use of temperature-dependent X-ray diffraction and terahertz time-domain spectroscopy, the structures and dynamics of a pair of isomeric molecular crystals exhibiting nearly-free rotation of a functional group at ambient conditions are fully characterized. Using a recently developed solid-state anharmonic vibrational correction, and applying it to a molecular crystal for the first time, the temperature-dependent spatial displacements of atoms along particular terahertz modes are obtained, and are found to be in excellent agreement with the experimental observations, including the assignment of a previously unexplained absorption feature in the low-frequency spectrum of one of the solids.
更新日期:2020-07-31

 

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