Theoretical calculations and surface morphology studies of l-threonine formate

In order to investigate microscopic second order nonlinear optical properties of l-threonine formate (abbreviated as LTF) crystals, the molecular dipole moment (μ), polarizability (α), and first hyperpolarizability (β) were computed using a series of basis sets including polarized and diffuse functions at the framework of Hartree–Fock and density functional theory methods. In addition, the grown crystal surface has been analyzed by atomic force microscopy (AFM). The formation mechanisms of the hollow cavity defect on growth surface have been analyzed.

Graphical abstractThe molecular structure and atom numbering scheme adopted in this study for LTF.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The optical properties of LTF crystal have been discussed at the molecular level. ► Detailed knowledge of crystallization process can be obtained. ► Hyperpolarizabilities of the supermolecular computational model are studied.