Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors
Dr. Peter R. Spackman
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
School of Molecular and Life Sciences, Curtin University, Kent Street, Bentley, WA, 6102 Australia
Search for more papers by this authorDr. Arnaud Grosjean
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
Search for more papers by this authorDr. Sajesh P. Thomas
Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Århus C, Denmark
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, 110016 India
Search for more papers by this authorDr. Durga Prasad Karothu
Smart Materials Lab, New York University Abu Dhabi, PO Box 129188, Abu Dhabi, United Arab Emirates
Search for more papers by this authorProf. Panče Naumov
Smart Materials Lab, New York University Abu Dhabi, PO Box 129188, Abu Dhabi, United Arab Emirates
Molecular Design Institute, Department of Chemistry, New York University, 100 Washington Square East, New York, NY, 10003 USA
Search for more papers by this authorCorresponding Author
Prof. Mark A. Spackman
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
Search for more papers by this authorDr. Peter R. Spackman
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
School of Molecular and Life Sciences, Curtin University, Kent Street, Bentley, WA, 6102 Australia
Search for more papers by this authorDr. Arnaud Grosjean
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
Search for more papers by this authorDr. Sajesh P. Thomas
Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Århus C, Denmark
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, 110016 India
Search for more papers by this authorDr. Durga Prasad Karothu
Smart Materials Lab, New York University Abu Dhabi, PO Box 129188, Abu Dhabi, United Arab Emirates
Search for more papers by this authorProf. Panče Naumov
Smart Materials Lab, New York University Abu Dhabi, PO Box 129188, Abu Dhabi, United Arab Emirates
Molecular Design Institute, Department of Chemistry, New York University, 100 Washington Square East, New York, NY, 10003 USA
Search for more papers by this authorCorresponding Author
Prof. Mark A. Spackman
School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Perth, WA, 6009 Australia
Search for more papers by this authorDedicated to Professor Hans-Beat Bürgi on the occasion of his 80th birthday
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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