Premium
Enhanced electronic and nonlinear optical responses of C 24 N 24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation
Author(s) -
Shakerzadeh Ehsan,
Mashak Shabavi Zahra,
Anota Erneto Chigo
Publication year - 2020
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5694
Subject(s) - fullerene , polarizability , chemistry , band gap , dipole , transition metal , endohedral fullerene , work function , carbon nitride , singlet state , nitride , homo/lumo , computational chemistry , atomic physics , materials science , optoelectronics , molecule , photocatalysis , organic chemistry , physics , excited state , layer (electronics) , catalysis , electrode
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.