Design of
a Novel Series of Donor–Acceptor Frameworks via Superalkali–Superhalogen
Assemblage to Improve the Nonlinear Optical Responses
Posted on 2018-07-11 - 18:20
Presently, many researches
are directed toward the design of novel superatoms with high nonlinear
optical responses. Inspired by a fascinating finding of superatoms
which were designed by bonding superhalogen (Al13 nanocluster)
with superalkalis (M3O, M = Na and K), we suggest an effective
strategy to form a series of typical donor–acceptor frameworks
with high nonlinear optical responses via bonding the superalkalis
M3O (Li3O, Na3O, K3O,
Li2NaO, Li2KO, Na2LiO, Na2KO, K2LiO, K2NaO, and LiNaKO) with low ionization
potential to the superhalogen Al13 with large electron
affinity. The ionization potential, electronic spatial extent, electric
field gradient tensors of 17O nuclei, and natural bond
orbital charge values of the superalkalis M3O were also
calculated. We found that the M ligands have the remarkable effect
on the ionization potential as well as 17O nuclear quadrupole
resonance parameters of the superalkalis M3O. Our results
also represented that the bonding superalkalis can efficiently narrow
wide HOMO–LUMO gap and considerably enhance first hyperpolarizability
of the pristine Al13, due to electron transfer in this
type of superatom. Also, the effect of oriented external electric
fields on the nonlinear optical responses of the superatoms M3O–Al13 has been systematically explored.
We found that the first hyperpolarizability of the superatom compounds
can be gradually increased by increasing the imposed oriented external
electric field from zero to the critical external electric field along
the charge transfer direction (M3O → Al13). In this respect, this work reveals an effective approach to gradually
enhance the nonlinear optical responses of the superatoms through
applying oriented external electric fields.
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Omidvar, Akbar (2018). Design of
a Novel Series of Donor–Acceptor Frameworks via Superalkali–Superhalogen
Assemblage to Improve the Nonlinear Optical Responses. ACS Publications. Collection. https://doi.org/10.1021/acs.inorgchem.8b01322
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AUTHORS (1)
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Akbar Omidvar
KEYWORDS
17 O nucleiNovel SeriesNa 2 KO17 Ocharge transfer directionnonlinearfield gradient tensorsLi 3 OionizationLi 2 NaOAl 13electron transferK 2 NaOelectron affinityK 2 LiOHOMOK 3 Osuperatom compoundsNonlinear Optical Responsessuperhalogen Al 13superalkalis M 3 OM 3 Onovel superatomsNa 2 LiOcharge valuesLi 2 KOquadrupole resonance parametersNa 3 OresponseM ligandsAl 13 nanocluster