Interesting adsorption behavior of C60O fullerene oxide isomers toward O3 and CO molecules: A DFT study

Tabari, Leila; Farmanzadeh, Davood

doi:10.1016/j.apsusc.2019.02.085

Cited by 18 publications

(5 citation statements)

References 44 publications

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“…After reaching the convergence standard, the final stable and reasonable geometric structures of gas molecules (NO, Cl 2 , and O 3 ), as shown in Figures 1A–C , are almost consistent with the geometric configuration of other relevant studies ( Deka et al, 2014 ; Tabari and Farmanzadeh, 2019 ). Blue, red, and green spheres represent nitrogen atoms, oxygen atoms, and chlorine atoms, respectively.…”

Section: Resultssupporting

confidence: 80%

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

Jia

Chen

et al. 2022

Front. Chem.

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In this study, the adsorption of noxious gas molecules (NO, Cl2, and O3) on GaN and Au-decorated GaN was systematically scrutinized, and the adsorption energy, bond length, charge, density of state (DOS), partial density of state (PDOS), electron deformation density (EDD), and orbitals were analyzed by the density functional theory (DFT) method. It is found that the interaction between NO and pristine GaN is physical adsorption, while GaN chemically reacts with Cl2 and O3. These observations suggest that pristine GaN may be a candidate for the detection of Cl2 and O3. The highly activated Au-decorated GaN can enhance the adsorption performance toward NO and convert the physical adsorption for NO into chemical adsorption, explaining the fact that precious metal doping is essential for regulating the electronic properties of the substrate material. This further confirms the well-established role of Au-decorated GaN in NO gas-sensing applications. In addition, the adsorption performance of Au-decorated GaN for Cl2 and O3 molecules is highly improved, which provides guidance to scavenge toxic gases such as Cl2 and O3 by the Au-decorated GaN material.

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Section: Resultssupporting

confidence: 80%

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

Jia

Chen

et al. 2022

Front. Chem.

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“…It is notable that the two isomers of C 60 O had nearly the same energy gap and only a 2.11 kcal/mol difference in binding energy. Yet, they exhibit distinct electronic features, such as in O 3 adsorption [18].…”

Section: Resultsmentioning

confidence: 99%

“…Research has established that oxides and hydrates of fullerene and azafullerene are key materials in constructing a variety of fullerene-based nanostructures [16,17]. As a straightforward derivative of fullerene, C 60 O has emerged as a foundational material for producing more complex fullerene oxides, playing a crucial role in the synthesis of diverse compounds [18][19][20]. Fedurco et al and Jones et al demonstrated that N@C 60 O represented a valuable intermediary for researchers engaged in quantum information processing at the molecular level [21].…”

Section: Introductionmentioning

confidence: 99%

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Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C60 and Azafullerene C59N

Li,

Wang,

Guo

et al. 2024

Molecules

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The interaction of fullerenes and their derivatives with environmental molecules such as oxygen or water was crucial for the rational design of low-dimensional materials and devices. In this paper, the near-edge X-ray absorption fine structure (NEXAFS), X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) shake-up satellites were employed to distinguish the oxides and hydrates of the fullerene C60 and azafullerene C59N families. The study includes various isomers, such as the open [5,6] and closed [6,6] isomers of C60O, C60H(OH), C60-O-C60, C60H-O-C60H, C59N(OH) and C59N-O-C59N, based on density functional theory. These soft X-ray spectra offered comprehensive insights into the molecular orbitals of these azafullerene molecular groups. The oxygen K-edge NEXAFS, carbon and oxygen K-edge XPS shake-up satellite spectra provided valuable tools for distinguishing oxides or hydrates of fullerene C60 and azafullerene C59N. Our findings could significantly benefit the development of fullerene functional molecular materials and expand the application scope of soft X-ray spectroscopy as a molecular fingerprinting tool for the fullerene family.

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“…For this purpose, we use the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis sets for the determination of most stable structures of the different ligands ( C m , m = 48, 60, 70, 80, 84 and 86) and fullerenes adsorbing oxygen molecules C m @ n O 2 [ 30 ] without any symmetry constraint. Chimera 1.14 [ 31 ] software is used to perform molecular docking.…”

Section: Introductionmentioning

confidence: 99%

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

et al. 2021

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COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes C m ( m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O 2 @C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination. Graphic abstract Stabilizing interactions between fullerenes and the spike protein of SARS-CoV-2.

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Interesting adsorption behavior of C60O fullerene oxide isomers toward O3 and CO molecules: A DFT study

Cited by 18 publications

References 44 publications

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C60 and Azafullerene C59N

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

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