Study of Oxide-based Nano Cluster X3O4 (X = Ti, Fe and Zn) for Biomedical Applications: A CDFT Approach

Abstract

Abstract In recent years, oxide-based nano clusters have shown some significant applications in medical sciences, bio sensing, catalysis, and energy storage. Here we have reported the computational study of oxide-based nano clusters X3O4 (X = Ti, Fe, Zn) by means of Conceptual Density Functional Theory (CDFT) method. Geometry optimization and freqneucy computation of these clusters are carried out using the functional B3LYP / LANL2DZ in the DFT framework. Highest Occupied Molecular Orbital (HOMO) – Lowest Unoccupied Molecular Orbital (LUMO) of the clusters are found between 2.019 eV to 3.570 eV. The global CDFT descriptors viz. hardness, softness, electronegativity, electrophiliicty index and dipole moment are calculated. Result shows that Zn3O4 has the maximum stability whereas Fe3O4 is highly reactive in nature. Electronegatiivty and electrophilicity index of these clusters decrease from Fe3O4 to Zn3O4 to Ti3O4. Analyses are conducted for the optical characteristics of X3O4 nano clusters, comprising their refractive index, dielectric constant, optical electronegativity and IR activity. Refractive index, dielectric constant and range of harmonic frequency increase from Zn3O4 to Fe3O4 via Ti3O4. The estimated bond length, HOMO-LUMO energy gap, refractive index and IR activity of the nano clusters are in agreement with the reported experimental and theoretical results. The physico-chemical properties of X3O4 nano clusters indicate their potential applications in biomedical sciences especialy for the treatment of cancer cells.