Improved Mode Assignment for Molecular Crystals Through Anisotropic Terahertz Spectroscopy

2012 ◽  
Vol 116 (42) ◽  
pp. 10359-10364 ◽  
Author(s):  
Rohit Singh ◽  
Deepu Koshy George ◽  
Jason B. Benedict ◽  
Timothy M. Korter ◽  
Andrea G. Markelz
Keyword(s):  
Terahertz Spectroscopy ◽  
Molecular Crystals ◽  
Mode Assignment

scholarly journals Resolving Anharmonic Lattice Dynamics in Molecular Crystals with X-Ray Diffraction and Terahertz Spectroscopy

2020 ◽  
Vol 125 (10) ◽  
Author(s):  
Martin Hutereau ◽  
Peter A. Banks ◽  
Ben Slater ◽  
J. Axel Zeitler ◽  
Andrew D. Bond ◽  
...  
Keyword(s):  
Lattice Dynamics ◽  
Terahertz Spectroscopy ◽  
Molecular Crystals ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anharmonic Lattice

scholarly journals Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

2019 ◽  
Author(s):  
Martin Hutereau ◽  
Peter Banks ◽  
Ben Slater ◽  
J. Axel Zeitler ◽  
Andrew Bond ◽  
...  
Keyword(s):  
Terahertz Spectroscopy ◽  
Molecular Crystals ◽  
Low Frequency ◽  
Structural Data ◽  
X Ray Diffraction ◽  
Terahertz Time Domain Spectroscopy ◽  
X Ray ◽  
Anharmonic Lattice ◽  
Thermal Displacements ◽  
The Relationship

<div><div><div><div><p>The combination of X-ray diffraction and low-frequency vibrational spectroscopy has proven to be a powerful method for understanding the relationship between molecular and crystalline structures, dynamics, and the properties of materials. In this work, we show how information obtained from terahertz time-domain spectroscopy (THz-TDS) measurements, coupled with first-principles simulations including anharmonic effects, is able to reconcile specific vibrational motions to the experimentally observed large- amplitude thermal displacements in a pair of isomeric molecular crystals. In particular, we show that a single terahertz mode is responsible for the observed structural data, and provide a framework for predicting and interpreting the origins of related phenomena.</p></div></div></div></div>

scholarly journals Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

2019 ◽  
Author(s):  
Martin Hutereau ◽  
Peter Banks ◽  
Ben Slater ◽  
J. Axel Zeitler ◽  
Andrew Bond ◽  
...  
Keyword(s):  
Terahertz Spectroscopy ◽  
Molecular Crystals ◽  
Low Frequency ◽  
Structural Data ◽  
X Ray Diffraction ◽  
Terahertz Time Domain Spectroscopy ◽  
X Ray ◽  
Anharmonic Lattice ◽  
Thermal Displacements ◽  
The Relationship

<div><div><div><div><p>The combination of X-ray diffraction and low-frequency vibrational spectroscopy has proven to be a powerful method for understanding the relationship between molecular and crystalline structures, dynamics, and the properties of materials. In this work, we show how information obtained from terahertz time-domain spectroscopy (THz-TDS) measurements, coupled with first-principles simulations including anharmonic effects, is able to reconcile specific vibrational motions to the experimentally observed large- amplitude thermal displacements in a pair of isomeric molecular crystals. In particular, we show that a single terahertz mode is responsible for the observed structural data, and provide a framework for predicting and interpreting the origins of related phenomena.</p></div></div></div></div>

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