journal article·2025-11

Evaluating the detection potential of C59X as well as C54B3N3 for the CO molecule from DFTB view

Jing Li, Jia-Le Zhang, Qi-Jian Zhang, Lin Zhang

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

References (51)

Show source-provided references
1. Facile synthesis of biocompatible amine oxide grafted fullerene and its antioxidant performances without metal loading10.1134/S1070363222110238 ↗
2. C 60 fullerene amino acid derivatives: synthesis and biomedical applications (a review)10.1134/S1068162023050023 ↗
3. Third-order nonlinear optical property contrast as self-assembly recognition for nanorings C6010.1039/D1NJ06079A ↗
4. C60 nanorods as a promising infrared nonlinear optical material for ultrafast photonics10.1016/j.carbon.2021.03.050 ↗
5. Enhanced hydrogen storage properties of ball-milled Mg with C60 and Fe10.1299/mej.21-00376 ↗
6. Preparation of hydrogen storage liquid fuel by biomass-based syngas from corn straw over a C60 modified hydrophobic catalyst10.1021/acssuschemeng.4c09852 ↗
7. Using host-guest chemistry to examine the effects of porosity and catalyst-support interactions on CO2 reduction10.1002/ange.202504630 ↗
8. Built-in electric field in the Mn/C60 heterojunction promotes electrocatalytic nitrogen reduction to ammonia10.1039/D4NR04496G ↗
9. The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: a DFT and QTAIM study10.1016/j.diamond.2023.110722 ↗
10. High-sensitivity sensor using C60-single molecule transistor10.1109/JSEN.2017.2769803 ↗
11. Portable integrated sensor based on C60 encapsulated into cu-based porphyrin-derived MOFs for the photoelectrochemical detection of glyphosate10.1021/acsanm.4c00719 ↗
12. Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: a DFT/TDDFT study10.1016/j.diamond.2025.112013 ↗
13. Evaluating the detection potential of C59X fullerenes (X=C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 molecule10.1016/j.molliq.2023.122621 ↗
14. An ultimate investigation on the adsorption of amantadine on pristine and decorated fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM study10.1142/S2737416521500022 ↗
15. Air purification of the carbon monoxide molecule co using the nanocatalytic oxidation. Computational study10.1134/S0040579522050219 ↗
16. Dopamine delivery systems based on C60 and C24 with B and N as substituents10.1139/cjc-2022-0234 ↗
17. Mechanistic insights into the adjustable electronic buffering effect of C60 under electric fields for single-atom Cu catalysis in CO electroreduction10.1016/j.comptc.2024.115054 ↗
18. Metal atoms (Li, Na, and K) tuning the configuration of pyrrole for the selective recognition of C6010.1021/acs.inorgchem.3c00054 ↗
19. Properties of phthalocyanine dyads with N2@C60, CO@C60 and H2O@C60 endohedral fullerenes: an insight from density functional calculations10.1016/j.comptc.2023.114032 ↗
20. An ultimate investigation on the adsorption of Amantadine on pristine and decorated fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): a DFT, NBO, and QTAIM study
21. Theoretical investigation of single-atoms encapsulated by fullerenes (C59X: X=As, Ga, Ge) as biosensors for uric acid (UA)10.1002/slct.202303442 ↗
22. C59X heterofullerenes (X=N, B, Si, P and S) as catalysts for reduction of N2O: a comparative DFT study
23. CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): a DFT study10.1016/j.comptc.2019.02.007 ↗
24. Air purification of the carbon monoxide molecule CO using the nanocatalytic oxidation. Computational study10.1134/S0040579522050219 ↗
25. Yadav · 2023
26. Boron−nitrogen (BN) substitution of fullerenes: C60 to C12B24N24 CBN ball10.1021/jp013904v ↗
27. Possible use of BN-modified fullerene as a nano-biosensor to detect adenine–thymine Watson–Crick base pair in mutagenic tautomeric form: theoretical approach10.1142/S0219633615500030 ↗
28. CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation10.1039/C9RA02172H ↗
29. Structure, energetics, spectral and electronic properties of B3N3C54 heterofullerene10.1007/s40097-015-0184-8 ↗
30. Cheminform abstract: B—N versus C—C: how similar are they?
31. A review of the interactive effects of climate and air pollution on human health in China10.1007/s40572-024-00432-z ↗
32. An overview of how the built environment relates to children’s health10.1007/s40572-023-00405-8 ↗
33. Construction of tight-binding-like potentials on the basis of density-functional theory: application to carbon10.1103/PhysRevB.51.12947 ↗
34. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U ↗
35. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations10.1063/1.5143190 ↗
36. Computational modeling of CH4 and CO2 adsorption on monolayer graphenylene: implications for optoelectronic properties and hydrogen production10.1016/j.diamond.2024.111336 ↗
37. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method10.1021/jp0029109 ↗
38. BN-substituted non-classical fullerenes containing square rings10.1007/s12043-020-02042-4 ↗
39. Esrafili · 2020 · 5
40. A first-principle investigation into effect of Band BN-doped C60 in lowering dehydrogenation of MXH10.1007/s12034-017-1490-1 ↗
41. A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene
42. Synergic effects between boron and nitrogen atoms in BN-co doped C59−nBNn fullerenes (n = 1–3) for metal-free reduction of greenhouse N2O gas10.1039/D1RA04046D ↗
43. Hetero-fullerenes C59M (M = B, Al, Ga, Ge, N, P, As) for sulfur dioxide gas sensing: computational approach10.1016/j.chemphys.2019.110606 ↗
44. Doping the buckminsterfullerene by substitution: density functional theory studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)
45. Density functional theory study of hydrogen storage on Ni-doped C59X (X = B, N) heterofullerene10.1080/00268976.2016.1139208 ↗
46. The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM10.1016/j.comptc.2020.113047 ↗
47. Promoting C–F bond activation for perfluorinated compounds decomposition via atomically synergistic Lewis and Brnsted acid sites10.1021/jacs.4c15280 ↗
48. Theoretical analysis of the absorption of CO2 and CO on pristine and Al-doped C3B10.1039/D2CP04181B ↗
49. Physical limits in semiconductor electronics10.1126/science.195.4283.1230 ↗
50. A, Linear and nonlinear optical properties of M@C59X (M = Li, Na and X = B, N) Cage10.1016/j.cjph.2016.09.007 ↗
51. Structural and optical properties of the M@C59X cages (X=N, B and M=Li, Na)10.1007/s12043-015-0962-3 ↗