TY - JOUR
T1 - Quantifying Mechanical Properties of Molecular Crystals
T2 - A Critical Overview of Experimental Elastic Tensors
AU - Spackman, Peter R.
AU - Grosjean, Arnaud
AU - Thomas, Sajesh P.
AU - Karothu, Durga Prasad
AU - Naumov, Panče
AU - Spackman, Mark A.
N1 - Publisher Copyright:
© 2021 Wiley-VCH GmbH
PY - 2022/2/1
Y1 - 2022/2/1
N2 - This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree–Fock method S-HF-3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT-D) approaches. These detailed comparisons between S-HF-3c, experimental and DFT-D computed tensors make use of a novel rotation-invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information—experimental and computational—in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.
AB - This review presents a critical and comprehensive overview of current experimental measurements of complete elastic constant tensors for molecular crystals. For a large fraction of these molecular crystals, detailed comparisons are made with elastic tensors obtained using the corrected small basis set Hartree–Fock method S-HF-3c, and these are shown to be competitive with many of those obtained from more sophisticated density functional theory plus dispersion (DFT-D) approaches. These detailed comparisons between S-HF-3c, experimental and DFT-D computed tensors make use of a novel rotation-invariant spherical harmonic description of the Young's modulus, and identify outliers among sets of independent experimental results. The result is a curated database of experimental elastic tensors for molecular crystals, which we hope will stimulate more extensive use of elastic tensor information—experimental and computational—in studies aimed at correlating mechanical properties of molecular crystals with their underlying crystal structure.
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U2 - 10.1002/anie.202110716
DO - 10.1002/anie.202110716
M3 - Review article
C2 - 34664351
AN - SCOPUS:85120656274
SN - 1433-7851
VL - 61
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 6
M1 - e202110716
ER -