Functionalized olympicene (C19H12) as anode material for Li-ion batteries: a DFT approach

Shakerzadeh, Ehsan

doi:10.1007/s00706-019-02500-9

Cited by 7 publications

(2 citation statements)

References 55 publications

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“…40,44 From structural properties it is concluded that olympicene can be extensively used in solar cells, LEDs, energy storage devices and in sensor applications. 40,45 In this theoretical study, sensing behavior of transition metal doped olympicene has been studied. Results concluded that TM doped olympicene is excellent adsorbent against formaldehyde.…”

Section: Introductionmentioning

confidence: 99%

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Aetizaz,

Ullah,

Sarfaraz

et al. 2023

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Aetizaz,

Ullah,

Sarfaraz

et al. 2023

RSC Adv.

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“…It is believed that the olympicene can be used in the semiconductor industry similarly to pentacene. Olympicene offers a wide range of potential uses in the field of high-tech LEDs, energy storage devices, sensors, and solar cells. , To the best of our knowledge, theoretical study of adsorption behavior of olympicene has been rarely carried out. It is predicted that this flat molecule can be a better adsorption material for toxic gases.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation

et al. 2022

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Olympicene C 19 H 12 , an organic semiconductor, is investigated as an adsorption material for toxic industrial gas molecules such as CH 4 , CO 2 , and CO. A deep insight of complexation of CH 4 , CO 2 , and CO with olympicene (analyte@OLY) was obtained by interaction energy, symmetry-adopted perturbation theory (SAPT2+), quantum theory of atoms in molecules (QTAIM), density of states (DOS), noncovalent interaction (NCI), and frontier molecular orbital and natural bond orbital analysis. Domain-based local pair natural orbital coupled cluster theory single-point energy calculations were performed using the cc-pVTZ basis set in combination with corresponding auxiliary cc-pVTZ/JK and cc-pVTZ/C basis sets. For all property calculations of doped olympicene complexes, the ωB97M-V functional was employed. The stability trend for interaction energies is CO 2 @OLY > CH 4 @OLY > CO@OLY. QTAIM and NCI analysis confirmed the presence of NCIs, where the dispersion factor (in CH 4 @OLY) has the highest contribution, as revealed from SAPT2+. The chemical sensitivity of the system was evidenced by the origination of new energy states in DOS spectra. The recovery time for the analyte@OLY complex was calculated at 300 K, and an excellent recovery response was observed. All results evidently indicated weak interactions of the olympicene surface with CH 4 , CO 2 , and CO.

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The Olympicenyl Radical and Its Derivatives

Xiang,

Ye,

et al. 2023

ChemPlusChem

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The olympicenyl radical (OR) has long been a fascinating spin doublet hydrocarbon radical that evoked theoretical and experimental research interests, but the chemistry of olympicenyl was limited by its inherent instability. Recently, this field was revived by the advent of stable, multi‐substituted ORs and the isolation of them in the crystalline phase. In this minireview, we summarize the early studies on the pristine OR, as well as the recent advances on the substituted OR derivatives, heteroatom‐containing OR derivatives, and OR‐based diradicals and polyradicals. The synthetic chemistry, stabilization strategies, self‐association behaviors, reactivities, and applications in the biological field of the abovementioned compounds were discussed.

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Functionalized olympicene (C19H12) as anode material for Li-ion batteries: a DFT approach

Cited by 7 publications

References 55 publications

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation

The Olympicenyl Radical and Its Derivatives

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Functionalized olympicene (C19H12) as anode material for Li-ion batteries: a DFT approach

Cited by 7 publications

References 55 publications

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation

The Olympicenyl Radical and Its Derivatives

Contact Info

Product

Resources

About

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation