Crystal growth, structural, optical, laser damage threshold, mechanical and DFT studies on a new metal-organic framework: Potassium boro (hemi) fumarate

Abstract

A new Potassium boro (hemi) fumarate (PBHF) metal-organic crystal was successfully grown by the slow evaporation method using water-ethanol as a solvent. Structural characterization of growing PBHF crystal was investigated by single crystal X-ray diffraction, and it does crystallize the sample belongs to the monoclinic crystal system. The modes of vibration in several molecular groups occurring in PBHF have been investigated by spectral studies. UV-Visible transmittance study was executed to reveal the optical transparency of PBHF crystals and found that the crystal was transparent in the entire visible-NIR region. Laser damage threshold value has been determined using Nd: YAG laser operating at 1064 nm. From the Vickers hardness studies, the work hardening coefficient was calculated for various planes and it denotes the material belongs to a hard family. The surface analysis was performed by etching studies and etch pit density was also calculated. The optical limiting threshold was also determined. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were obtainable. The thermal stability of the PBHF compound was analyzed by TG-DTA. Third-order nonlinear optical (NLO) behavior of PBHF crystal was elucidated by the Z-scan method.