Enhanced electronic and nonlinear optical responses of C₂₄N₂₄cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

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 carbonnitride fullerene.

Reversible CO2storage and efficient separation using Ca decorated porphyrin-like porous C24N24fullerene: a DFT study

“…The optimized C-N and C-C bond lengths in C 24 N 24 are 1.34 and 1.55 Å, respectively, which are consistent with other DFT studies. 36,38,70 The Hirshfeld charges on the N and C atoms are determined to be À0.12 and +0.12jej, respectively, suggesting that C 24 N 24 has a partially polarized C-N bonds. The formation energy (E form ) of C 24 N 24 is determined to be about À6.0 eV, which is dened as…”

Adsorption of Gases on Fullerene-like X12Y12 (X = Be, Mg, Ca, B, Al, Ga, C; Y = C, Si, N, P, O) Nanocages

“…There have been studies on the properties of nanocages of different sizes. , The nanocages studied here can also be modified/doped with, for example, transition metals to improve their properties . In the future, we plan to study the gas adsorption properties of nanocages of different sizes and with transition metal substitutions.…”

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

“…Transition metal atoms have decreased the HOMO-LUMO energy gap up to 63%. The NLO response was enhanced for all M@C 24 N 24 cavernous nitride complexes and reflected that designed complexes would be better candidates for high performance NLO materials (Shakerzadeh et al, 2020a). The first experimental synthesis of novel all-boron fullerene B 40 has opened new research avenues for its potential application in various fields (Zhai et al, 2014).…”