Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems

Tayebee, Reza; Zamand, Nasser; Hosseini-nasr, A.; Razi, Maryam Kargar

doi:10.1016/j.molstruc.2014.02.063

Cited by 21 publications

(11 citation statements)

References 44 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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“…Relatively high optical transparency along with low electrical resistivity make ZnO NF a promising candidate for various optoelectronic devices such as solar cells [1], photovoltaic cells, flat panel display [2], gas sensors [3], light emitting diodes etc. Novel approaches and growth techniques are being developed in order to enhance and control the physical and chemical features of ZnO films to be suitable for practical applications [5][6][7]. Among the widely adopted methods, one of the promising ways is to doping with suitable elements effectively.…”

Section: Introductionmentioning

confidence: 99%

“…The unique combination of physical and chemical properties makes ZnO thin films compatible to various synthesis and deposition techniques [5][6][7][8][9]. The selection of synthesis methods depends on the required morphology and applications of the films [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Second and third harmonic nonlinear optical process in spray pyrolysed Mg:ZnO thin films

et al. 2020

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In the present study, Mg-doped ZnO (MZO) nanofilms (NF) were grown by spray pyrolysis technique. X-ray diffraction (XRD) patterns have shown an intense peak oriented along (002) crystalline plane confirming crystalline origin of grown MZO films. Atomic force microscopy (AFM) data revealed that the average roughness decreased significantly upon Mg doping from 20.3 nm to 4.72 nm. Ambient temperature photoluminescence spectra accounted for four emission bands in the visible spectral region due to the presence of various intrinsic defect centres in the films. The non-linear absorption coef eff ) were estimated by open aperture Z-scan technique and found to be in the order of 10 -2 (cm/W) and indicates a positive absorption nonlinearity. Additionally, it was observed that incorporation of the metal Mg ions leads to a decay of the second harmonic generation (SHG) and to a non-regular increase of the third harmonic generation (THG).

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“…3 Furthermore, it is biocompatible; has a high melting temperature (2248 K); manifests piezoelectricity and pyroelectricity posessing high isoelectric point and high refractive index, thus, designating zinc oxide as a multifunctional material. ZnO nanostructures having different shapes and dimensions have been reported: 4 nanorods, 5-8 nanoribbons, 9 10 nanobelts, 11 nanowires 11 12 and nanotubes [13][14][15][16] are examples for the 1D structures while nanosheets [17][18][19][20][21][22][23] and nanoplates 24 can be listed among the observed 2D structures. Therefore, from this point of view, it has the richest family of nanostructures among semiconducting oxides and other materials.…”

Section: Introductionmentioning

confidence: 99%

Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations

Kılıç¹,

Erkoç²

2016

j nanosci nanotechnol

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Structural properties of defected zinc oxide nanosheets have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Different types of defects (vacancy, exchange, Stone-Wales like, line defect and ring-like) at the central region have been considered for the nanosheets. Strain has been applied to the generated ZnO nanostructures along both x- and y-axes, which has been realized at two different temperatures, 1 and 300 K. It has been found that ZnO nanosheets following strain application undergo a structural change depending on the temperature, type of the defect and the absence or presence of periodic boundaries. The rate of strain applied also plays an important role in the structural properties of the defected ZnO nanosheets.

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Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems

Cited by 21 publications

References 44 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

Second and third harmonic nonlinear optical process in spray pyrolysed Mg:ZnO thin films

Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations

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