Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials.
Sunaina Wajid,Naveen Kosar,Faizan Ullah,Mazhar Amjad Gilani,Khurshid Ayub,Shabbir Muhammad,Tariq Mahmood +6 more
- Vol. 6, Iss: 44, pp 29852-29861
TLDR
In this article, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods.Abstract:
In this report, the geometric and electronic properties and static and dynamic hyperpolarizabilities of alkali metal-doped C6O6Li6 organometallics are analyzed via density functional theory methods. The thermal stability of the considered complexes is examined through interaction energy (Eint) calculations. Doping of alkali metal derives diffuse excess electrons, which generate the electride characteristics in the respective systems (electrons@complexant, e-@M@C6O6Li6, M = Li, Na, and K). The electronic density shifting is also supported by natural bond orbital charge analysis. These electrides are further investigated for their nonlinear optical (NLO) responses through static and dynamic hyperpolarizability analyses. The potassium-doped C6O6Li6 (K@C6O6Li6) complex has high values of second- (βtot = 2.9 × 105 au) and third-order NLO responses (γtot = 1.6 × 108 au) along with a high refractive index at 1064 nm, indicating that the NLO response of the corresponding complex increases at a higher wavelength. UV-vis absorption analysis is used to confirm the electronic excitations, which occur from the metal toward C6O6Li6. We assume that these newly designed organometallic electrides can be used in optical and optoelectronic fields for achieving better second-harmonic-generation-based NLO materials.read more
Citations
More filters
Journal ArticleDOI
Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6
TL;DR: In this article , the geometric, electronic and nonlinear optical properties of these electrides are evaluated by using density functional theory calculations and the NBO charge analysis is performed to confirm the charge transfer between M3O and C6S6Li6.
Journal ArticleDOI
Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study
Faiqa Khaliq,Aqsa Afzaal,Sobia Tabassum,Tariq Mahmood,Khurshid Ayub,Asim Laeeq Khan,Muhammad Yasin,Mazhar Amjad Gilani +7 more
TL;DR: In this paper , the NLO properties of superalkali doped Si6Li6 electrides are investigated through first and second-order hyperpolarizabilities, and a very large quadratic NLO response (3.61 × 10−9 au) is observed for the Si6L6-Li3O complex.
Journal ArticleDOI
Insighting the systematic impact of shape, size and substitution of heteroatoms in quinoidal oligomers to tune their optoelectronic properties
Fatima Sarwar,Shabbir Muhammad,Shafiq-urRehman,Shamsa Bibi,Abdullah G. Al-Sehemi,Hamed Algarni,Santosh Kumar +6 more
Journal ArticleDOI
NLO properties and electride characteristics of suparalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes
Naveen Kosar,L. Zari,Khurshid Ayub,Mazhar Amjad Gilani,Muhammad Arshad,Abdur Rauf,Muhammad Ans,Tariq Mahmood +7 more
TL;DR: In this paper , the geometric, electronic, and nonlinear properties of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane, Janus type complexes were studied.
Journal ArticleDOI
First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes
TL;DR: In this article , the geometric, electronic, linear and nonlinear properties of pure C6O6Li6 and alkaline earth metals (AEM) doped with 6O6L6 organometallics are studied through quantum chemical methods.
References
More filters
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
High-density electron anions in a nanoporous single crystal: [Ca24Al28O64]4+(4e-).
Satoru Matsuishi,Yoshitake Toda,Masashi Miyakawa,Katsuro Hayashi,Toshio Kamiya,Masahiro Hirano,Isao Tanaka,Hideo Hosono +7 more
TL;DR: The removal of clathrated oxygen ions from the crystallographic cages in a single crystal of 12CaO·7Al2O3, leading to the formation of high-density electrons highly localized in the cages, may be regarded as a thermally and chemically stable single crystalline “electride.”
Journal ArticleDOI
Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
TL;DR: A general phenomenon for binding of alkali and alkaline earth metal atoms with substrates is discovered, which is explained in a unified picture of chemical bonding and allows us to solve the long-standing puzzle of low Na capacity in graphite and predict the trends of battery voltages.
Journal ArticleDOI
Picosecond and low-power all-optical switching based on an organic photonic-bandgap microcavity
TL;DR: In this paper, the authors proposed ultrafast and low-power photonic-crystal all-optical switching based on strong optical nonlinearity enhancement due to excited-state interelectron transfer.
Journal ArticleDOI
Femtosecond all-optical devices for ultrafast communication and signal processing
TL;DR: In this paper, the authors review requirements of ultrafast all-optical devices and recent progress in ultrafast light sources and switches based on either novel device principles or ultrafast phenomena in novel materials such as quantum-confined nanostructures.