Enhanced electronic and nonlinear optical responses of C<sub>24</sub>N<sub>24</sub>cavernous nitride fullerene by decoration with first row transition metals; A computational investigation
Ehsan Shakerzadeh, Zahra Mashak Shabavi, Erneto Chigo Anota
Abstract
The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first‐row transition metals decorated C 24 N 24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C 24 N 24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C 24 N 24 and thereafter dropped off gradually to singlet state for Zn@C 24 N 24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO‐LUMO energy gap and work function values up to 63% and 21% of bare C 24 N 24 , respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities ( β 0 ) are delivered. These findings might provide an effective strategy to design high performance eletcro‐optical materials based on carbon‐ nitride fullerene.