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.