Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation

摘要

In the present study, density functional theory calculations have been performed to explore the changes in the electronic properties of Mg12O12 nanocluster through exohedral doping with nickel. The changes in zero-point Energies (Delta ZPE), thermal Energies (Delta E), thermal Enthalpies (Delta H), and thermal Free Energies (Delta G) of all positions are also calculated and compared with interaction energies. The HOMO-LUMO gaps of Ni-doped MgO nanocages are reduced significantly mainly due to the increase in the energies of HOMO. The Ni atom profoundly increases the polarizability (alpha) and first hyperpolarizabilities (beta(o)) of MgO nanocluster however, a position dependent effect is observed. The value of a (and beta(o)) changed from 219 (0.3) au for pristine MgO to 261 (1061), 263 (1122), and 262 (1240) au for positions P1, P2, and P3, respectively. These interesting results will be beneficial for the potential use of the MgO nanocluster in novel electronic and high-performance NLO materials.