First principles study of structural, electronic and mechanical properties of crystalline glucose under pressure

Glucose is a strategic chemical for agri-food and pharma industries. I studied the elastic properties of crystalline alpha-D-glucose, alpha-D-glucose monohydrate and 13 -D - glucose within the framework of density functional theory with van der Waals interactions. The computed parameters have good agreement with experimental data. The full sets of elastic constants for alpha-monohydrate glucose, alpha-glucose and 13 -glucose are computes in the present work. It has been established that crystalline glucose has high anisotropy, which is associated with the presence of hydrogen bonds. The study of properties of alpha-monohydrate glucose crystal, which contains water molecules, has demonstrated that additional hydrogen bonds manifest themselves in mechanical properties of the crystal. Pressure effect on lattice parameters and band gap of glucose crystals has been studied. It was found that a pressure of 10 GPa leads to a decrease in the band gap by a maximum of 6 %.