Study elastic properties of the leucine and isoleuicine from first principles calculations

Abstract

I studied the elastic properties of crystalline L- and DL-forms of leucine and isoleucine within the framework of density functional theory with van der Waals interactions. The energy gaps of the considered crystals are 7.48-7.60 eV. Chiral molecules have the same chemical composition. Therefore, the study of crystalline amino acids provides a better understanding of how the structure of molecules affects mechanical properties of molecular crystals. Complete set of elastic constants for L-leucine, L-isoleucine, DL-leucine and DL-isoleucine were calculated. Linear compressibility of crystals has high anisotropy. The crystalline L- and DL-forms of leucine and isoleucine have different mechanical properties. Linear compressibility has a negative value for DL-isoleucine. My calculations predict that L-leucine and L-isoleucine are ductile compounds, while DL-leucine and DL-isoleucine are brittle compounds.

Keywords: amino acids; band structures; density functional theory with van der Waals interactions; elastic properties; molecular crystals.