Exploring the sensitivity of nanodiamond to sarafloxacin: A DFT approach

Yeganeh, M.; Baghsiyahi, Fatemeh Badieian

doi:10.1016/j.jpcs.2018.09.032

Cited by 3 publications

(2 citation statements)

References 32 publications

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“…The results reveal that by considering vdW interactions, the spatial configuration of the systems remained unchanged (relative to the one calculated by the PBE functional), while the adsorption energy was enhanced. The adsorption energies of SMZ on ZnO nanoclusters obtained by GGA were found to be predictably higher than the results reported in our previous work, 41 which considered nanodiamonds for antibiotic sensing.…”

Section: Charge Transfercontrasting

confidence: 82%

A Density Functional Study on the Sensitivity of Small ZnO Nanoclusters to Sulfamethazine Considering Semilocal and Nonlocal Functionals

Yeganeh

Maddahi

Baghsiyahi

2019

Journal of Elec Materi

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In this study, the possible application of small ZnO nanoclusters in the development of biosensors was investigated by density functional theory. Sulfamethazine is an antibiotic compound with an extensive range of prophylactic and therapeutic applications in animal husbandry. Because of the environmental risks associated with the overconsumption of antibiotics, the development of precise and selective detection methods is imperative. In this regard, the interaction of sulfamethazine and ZnO nanoclusters was investigated utilizing the semilocal functional of Perdew, Burke, and Ernzerhof and nonlocal functional developed by Vydrov and Voorhis. The results showed that the antibiotic can be adsorbed on ZnO nanoclusters. By considering van der Waals interactions, an increase was observed in adsorption energy when compared with the semilocal functional. Inclusion of van der Waals forces, however, did not alter the spatial configuration of the adsorbed molecule. The imaginary part of the dielectric function of ZnO nanoclusters was reduced upon antibiotic adsorption, which became more pronounced in the case of larger ZnO nanoclusters.

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Section: Charge Transfercontrasting

confidence: 82%

A Density Functional Study on the Sensitivity of Small ZnO Nanoclusters to Sulfamethazine Considering Semilocal and Nonlocal Functionals

Yeganeh

Maddahi

Baghsiyahi

2019

Journal of Elec Materi

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“…In some other studies, the widening of gap energy was still significant for particles with radius larger than 18 nm [9]. Due to the importance of small nanoclusters of ND, as the wide band gap materials, in new developed materials and applications such as field emitters [12], optoelectronic devices [15,16], and biosensors [17], it seems to be critical to investigate the stability and quantum confinement effects of the particles smaller than or in the range of 1 nm. As the bare nanodiamonds have been less investigated, we have constructed three configurations of bare nanodiamond smaller than 1 nm by 19, 50, and 104 carbon atoms (called by C 19 , C 50 , and C 104 ) and then their stability and quantum confinement effects were investigated by DFT.…”

Section: (151)mentioning

confidence: 99%

Study of the Quantum Confinement Effects and Stability Properties of Small Nanoclusters of Bare and Hydrogenated Diamond

2019

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Density functional theory, as implemented in SIESTA code, was utilized in this study to investigate the structural, electronic and stability properties of bare and hydrogenated small nanoclusters of diamond. The results obtained by studying different nanoparticles of diamond composed of 19, 50, and 104 carbon atoms, revealed that while the gap energy of hydrogenated nanodiamonds reduced from 8.2 to 6.5 eV by increasing the size of nanoparticles (number of carbon atoms), the bare nanodiamonds showed almost no gap energy except C19 sample which has the highest occupied molecular orbital-lowest unoccupied molecular orbital of about 0.33 eV. Electron affinity of hydrogenated samples was calculated and it was found that hydrogenated nanodiamond exhibits negative electron affinity. The quantum confinement effect found to be still significant for the sample larger than 1 nm i.e. the largest hydrogenated sample of C104H90 with a diameter of about 1.2 nm which showed greater gap energy in comparison to the bulk diamond. This achievement was explained considering electron affinity and partial density of states analysis. The calculated formation energy of the nanoparticles confirmed that the small hydrogenated nanoclusters of diamond have more stability compared to the bare nanodiamonds.

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Quantitative fluorescent determination of DNA – Ochratoxin a interactions supported by nitrogen-vacancy rich nanodiamonds

Białobrzeska¹,

Głowacki

Janik

et al. 2021

Journal of Molecular Liquids

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Exploring the sensitivity of nanodiamond to sarafloxacin: A DFT approach

Cited by 3 publications

References 32 publications

A Density Functional Study on the Sensitivity of Small ZnO Nanoclusters to Sulfamethazine Considering Semilocal and Nonlocal Functionals

A Density Functional Study on the Sensitivity of Small ZnO Nanoclusters to Sulfamethazine Considering Semilocal and Nonlocal Functionals

Study of the Quantum Confinement Effects and Stability Properties of Small Nanoclusters of Bare and Hydrogenated Diamond

Quantitative fluorescent determination of DNA – Ochratoxin a interactions supported by nitrogen-vacancy rich nanodiamonds

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