Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors.
Angew Chem Int Ed Engl
; 61(6): e202110716, 2022 Feb 01.
Article
em En
| MEDLINE
| ID: mdl-34664351
ABSTRACT
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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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article