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2020 IPS Conference
Study Materials
Corporate Members
Stiffness of Diphenylalanine-Based Molecular Solids from First Principles Calculations
Ido Azuri [1] , Oded Hod [2] , Ehud Gazit [3] , Leeor Kronik [1]
[1] Department of Materials and Interfaces, Weizmann Institute of Science
[2] School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University
[3] Department of Molecular Microbiology and Biotechnology, George S. Wise Faculty of Life Sciences, Tel Aviv University
Diphenylalanine-based
peptide nanotubes were found to be unexpectedly stiff,
with a Young modulus of 19 GPa. Here, we calculate the Young modulus from
first principles, using density functional theory with dispersive corrections. This
allows us to show that at least half of the stiffness of the material comes from
dispersive interactions and to identify the nature of the interactions that contribute
most to the stiffness. This presents a general strategy for the analysis of bioinspired
functional materials.