Influence of transition metal atoms doping on structural, electronic and nonlinear optical properties of Mg12O12 nanoclusters: A DFT study

•Mg12O12 nanoclusters doped with Sc have excellent µ, α and β properties.•µ and α decrease by increasing the atomic number of transition metal atoms.•Exponential reduction of β as function of transition metal atomic number was seen.

Using density functional theory, we investigated the effect of transition metal doping on structural, electronic, energetic, linear and nonlinear optical properties of Mg12O12 nanocluster. The result revealed that transition metal atoms doping lead to reduce the Eg and increase the dipole moment. The doping of transition metal atom on Mg12O12 nanocluster enhances its polarizability value. Also polarizability values for doped nanoclusters decrease as the atomic number of transition metal increase. The first hyperpolarizability value dramatically increases as substitute a magnesium atom with a transition metal atom. Among the transition metal atom doped nanocage, scandium has the largest first hyperpolarizability value (β◦≈47,872 au). The stability and remarkable values of β◦ (for Sc, Ti and V doped of nanocage) suggest that these compounds may be applicable as NLO material in industrial.

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