Density functional study on the adsorption of some aliphatic aldehydes on (ZnO)12 and M-doped (ZnO)12 nanocages

Tayebee, Reza; Hosseini-nasr, A.; Zamand, Nasser; Maleki, Behrooz

doi:10.1016/j.poly.2015.10.022

Cited by 22 publications

(9 citation statements)

References 41 publications

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“…Zinc oxide is considered as one of the most important metal oxide nanoparticles, which is commonly employed in various fields due to its particular physical and chemical properties . Besides numerous applications of zinc oxide in industry, ZnO nanostructures have revealed promising applications in drug delivery purposes because of its good biocompatibility.…”

Section: Introductionmentioning

confidence: 99%

“…[13][14][15] Zinc oxide is considered as one of the most important metal oxide nanoparticles, which is commonly employed in various fields due to its particular physical and chemical properties. [16][17][18][19][20][21][22][23][24][25][26] Besides numerous applications of zinc oxide in industry, ZnO nanostructures have revealed promising applications in drug delivery purposes because of its good biocompatibility. Herein, ZnO nanocluster (Zn 12 O 12 ) is chosen as a reliable carrier model to capture 5-FU drug by means of density functional theory (DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

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A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

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The electronic sensitivity and effectiveness of the pristine, Fe,‐ Mg‐, Al‐ and Ga‐doped ZnO nanoclusters interacted with 5‐fluorouracil (5‐FU) anticancer drug are theoretically investigated in the gas phase using the B3LYP/wB97XD density functional theory calculations with LANL2DZ basis set. It is concluded that 5‐FU adsorption on the doped nanoclusters has relatively higher adsorption energy as compared with the pristine zinc oxide. A number of thermodynamic parameters, such as band gap energy (Eg), adsorption energy (Ead), molecular electrostatic potential, global hardness (η) and density of electronic states, are attained and compared. Also, calculated geometrical parameters and electronic properties for the studied systems indicate that Mg‐ and Ga‐doped Zn12O12 present higher sensitivity to 5‐FU compared with the pristine nanocluster. Theoretical results reveal that adsorption of 5‐FU on the doped nanoclusters is influenced by the electronic conductance of the nanocluster. Therefore, Mg‐ and Ga‐doped ZnO can be considered as promising nanobiosensors for detection of 5‐FU in medicine.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

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“…As can be seen, the hexagonal and tetrahedral faces are distorted from their perfect bulk structures, which is in good agreement with the previous work by Zhang et al, 13 who reported the bond length connecting two neighboring (ZnO) 2 squares and the side length of the (ZnO) 2 squares as 1.89 Å and 1.99 Å , respectively. Tayebee et al 38 determined the above-mentioned bond lengths to be $ 1.911 Å and 1.985 Å , with the same order. The bond lengths obtained by VV10 showed good consistency with the results achieved by PBE functional, with a maximum deviation of 0.0097 Å .…”

Section: Resultsmentioning

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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“…The authors also discovered that chemisorption is energetically preferred when the Zn atom coordination number is less than four [36]. According to another DFT study concerning adsorption of aliphatic aldehydes on (ZnO) 12 clusters, complexation induced considerable changes in the HOMO-LUMO energy gap of the zinc oxide nanocage, which might be useful in sensor design [37]. It was also noted that the adsorption energy decreased upon lengthening the aliphatic chain [37].…”

Section: Introductionmentioning

confidence: 99%

“…According to another DFT study concerning adsorption of aliphatic aldehydes on (ZnO) 12 clusters, complexation induced considerable changes in the HOMO-LUMO energy gap of the zinc oxide nanocage, which might be useful in sensor design [37]. It was also noted that the adsorption energy decreased upon lengthening the aliphatic chain [37]. Most recently, a series of studies were focused on (ZnY) n structures (n = 6, 28, 30; Y = O, S, Se) [38][39][40][41].…”

Section: Introductionmentioning

confidence: 99%

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

2019

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Se, form double-layer drum-like structures containing MY covalent bonds. The positive regions near the M atoms attract the N atom of both NH 3 and NMe 3 so as to form a noncovalent M•••N bond. This bond is quite strong, with interaction energies exceeding 35 kcal/mol. The bond strength diminishes with reduced electronegativity of the Y atom (O > S > Se) and is stronger for M = Zn than for Cd. Trimethylation of the base enhances the bond strength. The interaction is dominated by the electrostatic component which accounts for some 60-70% of the total attractive force. The interaction increases the highest occupied molecular orbital-lowest unoccupied molecular orbital gap by between 0.1 and 0.2 eV.

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Density functional study on the adsorption of some aliphatic aldehydes on (ZnO)12 and M-doped (ZnO)12 nanocages

Cited by 22 publications

References 41 publications

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

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

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

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