Growth morphologies and optical properties of LTA single crystal

Abstract

Atomic force microscopy (AFM) has been used to study the growth morphologies of l-threonine acetate (abbreviated as LTA) crystal. Spiral growth hillocks and typical step patterns are described and discussed. Nuclei with various shapes often distribute at the larger step terraces. Eventually, in order to investigate microscopic second order nonlinear optical properties of LTA 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. The study is helpful to the further development of l-threonine analogs with improved nonlinear optical properties.