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Tuning the electronic‐optical properties of porphyrin‐like porous C 24 N 24 fullerene with (Li 3 O) n = (1–5) decoration. A computational study
Author(s) -
Shakerzadeh Ehsan,
Tahmasebi Elham,
Solimannejad Mohammad,
Chigo Anota Ernesto
Publication year - 2019
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.4654
Subject(s) - hyperpolarizability , fullerene , porphyrin , chemistry , molecule , endohedral fullerene , computational chemistry , electronic structure , homo/lumo , chemical physics , crystallography , nanotechnology , photochemistry , materials science , organic chemistry , polarizability
Using DFT methods, the electronic properties and the first hyperpolarizabilities of porphyrin‐like porous C 24 N 24 fullerene decorated with (Li 3 O) n = (1–5) have been systematically investigated. It is found that Li 3 O molecules can effectively be adsorbed over N4 cavities of C 24 N 24 with high interaction energies. This interaction is found to narrow the HOMO‐LUMO gap and work function values of C 24 N 24 . Thus its electronic properties are strongly sensitive to interaction with the Li 3 O molecules. Indeed, compared with the sole parent C 24 N 24 fullerene, (Li 3 O) n = (1–5) @C 24 N 24 possess large first hyperpolarizabilities ( β 0 ). Obviously, the Li 3 O superalkali chemisorbed over C 24 N 24 fullerene exhibit not only excellent stability but also large first hyperpolarizability. Therefore, they are expected to be potential innovative candidates for excellent electro‐optical materials.