Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.25085
L. Hoseini, A. B. Ghomi
* Corresponding Author Email: azar.bagheri@iauctb.ac.ir How to cite this article Hoseini L, Bagheri Ghomi A. Photocatalytic degradation of Sulfathiazole using nanosized CdO in aqueous solution. Int. J. Nano Dimens., 2017; 8(2): 159-163, DOI: 10.22034/ijnd.2017.25085 Abstract Template synthesis is a powerful method for the preparation of nanoscale materials with specific size and shape. Cadmium oxide (CdO) nanoparticles were prepared by using sodium dodecyl sulfate (SDS), Cd(OAc)2.2H2O and sodium hydroxide as starting materials. The sample was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM). The XRD pattern proves that the final product has cubic phase and the particle size diameter of the nanoparticles are 36.4 nm. The SEM was used for direct visualization of the size and shape of the nanoparticles. The morphology of the CdO was found nanospherical. Antibiotics are a major class of drugs included in the designation of emerging contaminants, representing a high risk to natural ecosystems. We studied the degradation of Sulfathiazole antibiotic by nanosized CdO under ultraviolet irradiation. Various experimental parameters such as initial Sulfathiazole (STZ) concentrations, initial CdO concentration and initial pH were investigated. According to the results this method can be good performance in removal of Sulfathiazole.
{"title":"Photocatalytic degradaton of Sulfathiazole using nanosized CdO in aqueous solution","authors":"L. Hoseini, A. B. Ghomi","doi":"10.22034/IJND.2017.25085","DOIUrl":"https://doi.org/10.22034/IJND.2017.25085","url":null,"abstract":"* Corresponding Author Email: azar.bagheri@iauctb.ac.ir How to cite this article Hoseini L, Bagheri Ghomi A. Photocatalytic degradation of Sulfathiazole using nanosized CdO in aqueous solution. Int. J. Nano Dimens., 2017; 8(2): 159-163, DOI: 10.22034/ijnd.2017.25085 Abstract Template synthesis is a powerful method for the preparation of nanoscale materials with specific size and shape. Cadmium oxide (CdO) nanoparticles were prepared by using sodium dodecyl sulfate (SDS), Cd(OAc)2.2H2O and sodium hydroxide as starting materials. The sample was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM). The XRD pattern proves that the final product has cubic phase and the particle size diameter of the nanoparticles are 36.4 nm. The SEM was used for direct visualization of the size and shape of the nanoparticles. The morphology of the CdO was found nanospherical. Antibiotics are a major class of drugs included in the designation of emerging contaminants, representing a high risk to natural ecosystems. We studied the degradation of Sulfathiazole antibiotic by nanosized CdO under ultraviolet irradiation. Various experimental parameters such as initial Sulfathiazole (STZ) concentrations, initial CdO concentration and initial pH were investigated. According to the results this method can be good performance in removal of Sulfathiazole.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79991965","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24954
B. Habibi, Houriyeh Hadilou, S. Mollaei, A. Yazdinezhad
Nowadays, green chemistry and its advantages are generating interest of researchers toward ecofriendly biosynthesis of the metallic nanoparticles. In this research, a rapid, simple and green method was developed for the synthesis of silver nanoparticles using aqueous extract of Prangos ferulaceae leaves. The synthesized silver nanoparticles were characterized by UV-Vis spectroscopy, scanning electron microscopy (SEM), dynamic light scattering (DLS), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR) methods. The results of DLS, SEM, EDAX, XRD and UV-Vis techniques confirm the synthesis and formation of uniform and spherical shape of silver nanoparticles with average particles size around 10 nm. The aqueous extract of Prangos ferulaceae leaves was found to displays strong potential for the reduction of silver ions and producing of the silver nanoparticles via a very cost effective, clean, nontoxic, ecofriendly method which can be manufactured at a large scale.
{"title":"Green synthesis of Silver nanoparticles using the aqueous extract of Prangos ferulaceae leaves","authors":"B. Habibi, Houriyeh Hadilou, S. Mollaei, A. Yazdinezhad","doi":"10.22034/IJND.2017.24954","DOIUrl":"https://doi.org/10.22034/IJND.2017.24954","url":null,"abstract":"Nowadays, green chemistry and its advantages are generating interest of researchers toward ecofriendly biosynthesis of the metallic nanoparticles. In this research, a rapid, simple and green method was developed for the synthesis of silver nanoparticles using aqueous extract of Prangos ferulaceae leaves. The synthesized silver nanoparticles were characterized by UV-Vis spectroscopy, scanning electron microscopy (SEM), dynamic light scattering (DLS), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR) methods. The results of DLS, SEM, EDAX, XRD and UV-Vis techniques confirm the synthesis and formation of uniform and spherical shape of silver nanoparticles with average particles size around 10 nm. The aqueous extract of Prangos ferulaceae leaves was found to displays strong potential for the reduction of silver ions and producing of the silver nanoparticles via a very cost effective, clean, nontoxic, ecofriendly method which can be manufactured at a large scale.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80714341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.25087
E. Esmaeili, Fatemeh Deymeh, S. Rounaghi
Recently, the demands for the production of many different types of plastic wastes are greatly growing that subsequently, lead to the serious challenges in environmental considerations. Since, these materials are rarely resolved by microorganisms, hence, their recycling to the useful materials is crucial. In the present study, we used a solution electrospinning technique to synthesize nano/micro fibers. SEM and FTIR analyses were performed for characterization of the prepared samples. The investigations obviously confirmed the formation of nano/microfibers of polyethylene terephthalate (PET), polystyrene (PS) and polycarbonate (PC) from the related waste plastics. To investigate the effect of various operational parameters of electrospinning method, the effect of the used needle diameter and voltage difference was taken into consideration.
{"title":"Synthesis and characterization of the electrospun fibers prepared from waste polymeric materials","authors":"E. Esmaeili, Fatemeh Deymeh, S. Rounaghi","doi":"10.22034/IJND.2017.25087","DOIUrl":"https://doi.org/10.22034/IJND.2017.25087","url":null,"abstract":"Recently, the demands for the production of many different types of plastic wastes are greatly growing that subsequently, lead to the serious challenges in environmental considerations. Since, these materials are rarely resolved by microorganisms, hence, their recycling to the useful materials is crucial. In the present study, we used a solution electrospinning technique to synthesize nano/micro fibers. SEM and FTIR analyses were performed for characterization of the prepared samples. The investigations obviously confirmed the formation of nano/microfibers of polyethylene terephthalate (PET), polystyrene (PS) and polycarbonate (PC) from the related waste plastics. To investigate the effect of various operational parameters of electrospinning method, the effect of the used needle diameter and voltage difference was taken into consideration.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83988145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24995
L. I. Ali, S. A. Halim, Sameh G. Sanad
Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) can be used to explain the charge transfer in 12-Crown-4 (12CN4) and to calculated the global properties; the chemical hardness (η), softness (S) and electronegativity (χ). The NLO parameters: static dipole moment (µ), polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability (βtot) of the 12-Crown-4 (12CN4) have been calculated at the same level of theory.The molecular electrostatic potential (MEP) and electrostatic potential (ESP) for the title molecule were investigated and analyzed. Also the electronic absorption spectra were measured in ethanol and water solvents and the assignment of the observed bands has been discussed by time-dependent density functional theory (TD-DFT) calculations. The correspondences between calculated and experimental transitions energies are satisfactory. From the experimental conductance measurements, the association thermodynamic parameters (KA, ∆GA, ∆HA and ∆SA) and complex formation thermodynamic parameters (Kf, ∆Gf, ∆Hf and ∆Sf) for nano-CuSO4 in presence of 12-crown-4 (12CN4) as chelating agent in 10% ethanol – water solvents at different temperatures (298.15, 303.15, 308.15 and 313.15K) were applied and calculated.
{"title":"Theoretical calculations of solvation 12-Crown-4 (12CN4) in aqueous solution and its experimental interaction with nano CuSO4","authors":"L. I. Ali, S. A. Halim, Sameh G. Sanad","doi":"10.22034/IJND.2017.24995","DOIUrl":"https://doi.org/10.22034/IJND.2017.24995","url":null,"abstract":"Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis of 12-crown-4were done using Density Functional Theory (DFT) evaluations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear compound as indicated from the dihedral angles were presented. The calculated EHOMO and ELUMO energies of 12-Crown-4 (12CN4) can be used to explain the charge transfer in 12-Crown-4 (12CN4) and to calculated the global properties; the chemical hardness (η), softness (S) and electronegativity (χ). The NLO parameters: static dipole moment (µ), polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability (βtot) of the 12-Crown-4 (12CN4) have been calculated at the same level of theory.The molecular electrostatic potential (MEP) and electrostatic potential (ESP) for the title molecule were investigated and analyzed. Also the electronic absorption spectra were measured in ethanol and water solvents and the assignment of the observed bands has been discussed by time-dependent density functional theory (TD-DFT) calculations. The correspondences between calculated and experimental transitions energies are satisfactory. From the experimental conductance measurements, the association thermodynamic parameters (KA, ∆GA, ∆HA and ∆SA) and complex formation thermodynamic parameters (Kf, ∆Gf, ∆Hf and ∆Sf) for nano-CuSO4 in presence of 12-crown-4 (12CN4) as chelating agent in 10% ethanol – water solvents at different temperatures (298.15, 303.15, 308.15 and 313.15K) were applied and calculated.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76732097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.25088
S. Khanahmadzadeh, A. Tarigh
Amitriptyline hydrochloride is a highly permeable active pharmaceutical ingredient (API). The function of these drugs is to block the reuptake of the neurotransmitters, norepinephrine and serotonin in the central nervous system. The nano-sized Amitriptyline (AT) imprinted polymer particles were synthesized successfully. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and thermal gravimetric (TG) methods. AT-imprinted polymer was prepared using suspension polymerization in silicon oil with AT as template, Methacrylic acid (MAA) as functional monomer and ethylene glycol dimethacrylate (EGDMA) as cross-linker. As illustrated in SEM images, it is possible to obtain real nano-sized molecular imprinted polymer particles (around 80 nm) with approximately spherical shapes, through the methods and techniques presented and discussed in this study. Thermal analyzes indicated that, an abrupt weight loss for nano-sized MIP was observed at 310°C. This mass loss can be attributed to the loss of nano-sized MIP chain degradation.
{"title":"Nano-sized Amitriptyline (AT) imprinted polymer particles: Synthesis and characterization in Silicon oil","authors":"S. Khanahmadzadeh, A. Tarigh","doi":"10.22034/IJND.2017.25088","DOIUrl":"https://doi.org/10.22034/IJND.2017.25088","url":null,"abstract":"Amitriptyline hydrochloride is a highly permeable active pharmaceutical ingredient (API). The function of these drugs is to block the reuptake of the neurotransmitters, norepinephrine and serotonin in the central nervous system. The nano-sized Amitriptyline (AT) imprinted polymer particles were synthesized successfully. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and thermal gravimetric (TG) methods. AT-imprinted polymer was prepared using suspension polymerization in silicon oil with AT as template, Methacrylic acid (MAA) as functional monomer and ethylene glycol dimethacrylate (EGDMA) as cross-linker. As illustrated in SEM images, it is possible to obtain real nano-sized molecular imprinted polymer particles (around 80 nm) with approximately spherical shapes, through the methods and techniques presented and discussed in this study. Thermal analyzes indicated that, an abrupt weight loss for nano-sized MIP was observed at 310°C. This mass loss can be attributed to the loss of nano-sized MIP chain degradation.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90601022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24833
Seyed Ali Sedigh Ziabari, Mohammad Javad Tavakoli Saravani
* Corresponding Author Email: sedigh@iaurasht.ac.ir How to cite this article Sedigh Ziabari S. A., Tavakoli Saravani M. J., A novel lightly doped drain and source Carbon nanotube field effect transistor (CNTFET) with negative differential resistance. Int. J. Nano Dimens., 2017; 8(2): 107-113., DOI: 10.22034/ijnd.2017.24833 Abstract In this paper, we propose and evaluate a novel design of a lightly doped drain and source carbon nanotube field effect transistor (LDDS-CNTFET) with a negative differential resistance (NDR) characteristic, called negative differential resistance LDDS-CNTFET (NDR-LDDS-CNTFET). The device was simulated by using a non equilibrium Green’s function method. To achieve this phenomenon, we have created two quantum wells in the intrinsic channel by using two n-type regions. In the wells that are separated by a thin barrier, two resonance states are generated. On the other hand, the thickness of the barrier between the source and the well is variable depending on the energy level. Accordingly, with increasing gate-source voltage, the number of tunneling electrons and consequently drain-source current are varied. Furthermore, we have presented a structure with two n-type and three p-type regions in the channel that illustrates a larger NDR region. In this structure, the peak and valley of the drain-source current are shifted when compared with the previous structure. Finally, we investigated the effect of doping concentration on the NDR parameter.
{"title":"A novel lightly doped drain and source Carbon nanotube field effect transistor (CNTFET) with negative differential resistance","authors":"Seyed Ali Sedigh Ziabari, Mohammad Javad Tavakoli Saravani","doi":"10.22034/IJND.2017.24833","DOIUrl":"https://doi.org/10.22034/IJND.2017.24833","url":null,"abstract":"* Corresponding Author Email: sedigh@iaurasht.ac.ir How to cite this article Sedigh Ziabari S. A., Tavakoli Saravani M. J., A novel lightly doped drain and source Carbon nanotube field effect transistor (CNTFET) with negative differential resistance. Int. J. Nano Dimens., 2017; 8(2): 107-113., DOI: 10.22034/ijnd.2017.24833 Abstract In this paper, we propose and evaluate a novel design of a lightly doped drain and source carbon nanotube field effect transistor (LDDS-CNTFET) with a negative differential resistance (NDR) characteristic, called negative differential resistance LDDS-CNTFET (NDR-LDDS-CNTFET). The device was simulated by using a non equilibrium Green’s function method. To achieve this phenomenon, we have created two quantum wells in the intrinsic channel by using two n-type regions. In the wells that are separated by a thin barrier, two resonance states are generated. On the other hand, the thickness of the barrier between the source and the well is variable depending on the energy level. Accordingly, with increasing gate-source voltage, the number of tunneling electrons and consequently drain-source current are varied. Furthermore, we have presented a structure with two n-type and three p-type regions in the channel that illustrates a larger NDR region. In this structure, the peak and valley of the drain-source current are shifted when compared with the previous structure. Finally, we investigated the effect of doping concentration on the NDR parameter.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74084709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24834
K. Khojier
ZnO thin film of 80 nm thickness was deposited by the sol-gel spin coating method on SiO2/Si substrate and subsequently post-annealed at 500°C with a flow of oxygen for 60 min. Crystallographic structure of the sample was characterized by X-ray diffraction (XRD) method while a field emission scanning electron microscope (FESEM) was used to investigate the surface physical morphology and chemical composition. The sensitivity of the sample was tested to acetic acid vapor with different concentrations (20 ppm, 40 ppm, and 80 ppm) in the temperature range of 200-400 °C. The results showed that the ZnO thin film can be introduced as an acetic acid vapor sensor with a good reliability and detection limit of 20 ppm at the operating temperature of 320°C.
{"title":"Sol-gel spin coating derived ZnO thin film to sense the acetic acid vapor","authors":"K. Khojier","doi":"10.22034/IJND.2017.24834","DOIUrl":"https://doi.org/10.22034/IJND.2017.24834","url":null,"abstract":"ZnO thin film of 80 nm thickness was deposited by the sol-gel spin coating method on SiO2/Si substrate and subsequently post-annealed at 500°C with a flow of oxygen for 60 min. Crystallographic structure of the sample was characterized by X-ray diffraction (XRD) method while a field emission scanning electron microscope (FESEM) was used to investigate the surface physical morphology and chemical composition. The sensitivity of the sample was tested to acetic acid vapor with different concentrations (20 ppm, 40 ppm, and 80 ppm) in the temperature range of 200-400 °C. The results showed that the ZnO thin film can be introduced as an acetic acid vapor sensor with a good reliability and detection limit of 20 ppm at the operating temperature of 320°C.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86849923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24951
Razieh Habibpour, E. Kashi, R. Vaziri
* Corresponding Author Email: habibpour@irost.ir How to cite this article Habibpour R., Kashi E, Vaziri R., Computational study of electronic, spectroscopic and chemical properties of Cun(n=2-8) nanoclusters for CO adsorption. Int. J. Nano Dimens., 2017; 8(2): 114-123., DOI: 10.22034/ijnd.2017.24951 Abstract First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the pure Cun nanoclusters, and CunCO complexes in their ground state were thoroughly analyzed. The CO adsorbed on the Cun nanoclusters showed a stretch frequency at 1950-2052 cm-1, which was red-shifted relative to that of gas-phase CO (2143 cm-1). This red-shift was believed to arise from the charge transfer from the Cu metal d states to the CO antibonding 2π* level. The CO adsorption on the Cu nanoclusters was chemisorption in nature with the Cu–C bond length (adsorption height) in the range of 1.85-1.92 Å.
{"title":"Computational study of electronic, spectroscopic and chemical properties of Cun(n=2-8) nanoclusters for CO adsorption","authors":"Razieh Habibpour, E. Kashi, R. Vaziri","doi":"10.22034/IJND.2017.24951","DOIUrl":"https://doi.org/10.22034/IJND.2017.24951","url":null,"abstract":"* Corresponding Author Email: habibpour@irost.ir How to cite this article Habibpour R., Kashi E, Vaziri R., Computational study of electronic, spectroscopic and chemical properties of Cun(n=2-8) nanoclusters for CO adsorption. Int. J. Nano Dimens., 2017; 8(2): 114-123., DOI: 10.22034/ijnd.2017.24951 Abstract First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the pure Cun nanoclusters, and CunCO complexes in their ground state were thoroughly analyzed. The CO adsorbed on the Cun nanoclusters showed a stretch frequency at 1950-2052 cm-1, which was red-shifted relative to that of gas-phase CO (2143 cm-1). This red-shift was believed to arise from the charge transfer from the Cu metal d states to the CO antibonding 2π* level. The CO adsorption on the Cu nanoclusters was chemisorption in nature with the Cu–C bond length (adsorption height) in the range of 1.85-1.92 Å.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86907762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.24878
Elaheh Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren
* Corresponding Author Email: mdmirzaei@pharm.mui.ac.ir How to cite this article Naderi E, Mirzaei M, Saghaie L, Khodarahmi Gh, Gülseren O. Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies. Int. J. Nano Dimens., 2017; 8(2): 124-131., DOI: 10.22034/ijnd.2017.24878 Abstract Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been evaluated to investigate the structural and electronic properties of the models. The structural configurations of tautomers show different relaxations at the C60 surface yielding different magnitudes of total and binding energies. Moreover, deformation of each tautomer due to relaxation at the C60 surface with respect to the initial singular structure has been examined. Complimentary parameters of energy gaps and dipole moments exhibit the effects of relaxations at the C60 surface for the MPO counterparts. Atomic scale CQ properties also indicate that the electronic properties of atoms show significant changes for tautomers and hybrid systems. As a final note, the tautomeric structures in singular and hybrid forms exhibit different electronic properties because of effects of interactions with C60, especially for the interaction regions.
{"title":"Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies","authors":"Elaheh Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren","doi":"10.22034/IJND.2017.24878","DOIUrl":"https://doi.org/10.22034/IJND.2017.24878","url":null,"abstract":"* Corresponding Author Email: mdmirzaei@pharm.mui.ac.ir How to cite this article Naderi E, Mirzaei M, Saghaie L, Khodarahmi Gh, Gülseren O. Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies. Int. J. Nano Dimens., 2017; 8(2): 124-131., DOI: 10.22034/ijnd.2017.24878 Abstract Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been evaluated to investigate the structural and electronic properties of the models. The structural configurations of tautomers show different relaxations at the C60 surface yielding different magnitudes of total and binding energies. Moreover, deformation of each tautomer due to relaxation at the C60 surface with respect to the initial singular structure has been examined. Complimentary parameters of energy gaps and dipole moments exhibit the effects of relaxations at the C60 surface for the MPO counterparts. Atomic scale CQ properties also indicate that the electronic properties of atoms show significant changes for tautomers and hybrid systems. As a final note, the tautomeric structures in singular and hybrid forms exhibit different electronic properties because of effects of interactions with C60, especially for the interaction regions.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74708681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-05-01DOI: 10.22034/IJND.2017.25013
Tayseir M. Abd Ellateif, S. Maitra
In the present investigation surface modification of silica nanoparticles by alumina was carried out by sol-gel process. Fourier transform infrared (FTIR) and X-ray fluorescence (XRF) confirmed the synthesis of silica and the surface modification as alumina is anchored to silica surface. Field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) investigations observed that alumina doping affected significantly the morphology, particle size distribution and surface area of the synthesized nanoparticles. From N2 adsorption-desorption isotherms studies it was further noted that alumina doping improved the pore volumes of the synthesized silica nanoparticles and the synthesized silica alumina nanoparticles are mesoporous materials. The hydrophobicity test and thermal stability results confirmed the modification and conversion of silica to hydrophobic materials using alumina.
{"title":"Some studies on the surface modification of sol-gel derived hydrophilic Silica nanoparticles","authors":"Tayseir M. Abd Ellateif, S. Maitra","doi":"10.22034/IJND.2017.25013","DOIUrl":"https://doi.org/10.22034/IJND.2017.25013","url":null,"abstract":"In the present investigation surface modification of silica nanoparticles by alumina was carried out by sol-gel process. Fourier transform infrared (FTIR) and X-ray fluorescence (XRF) confirmed the synthesis of silica and the surface modification as alumina is anchored to silica surface. Field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) investigations observed that alumina doping affected significantly the morphology, particle size distribution and surface area of the synthesized nanoparticles. From N2 adsorption-desorption isotherms studies it was further noted that alumina doping improved the pore volumes of the synthesized silica nanoparticles and the synthesized silica alumina nanoparticles are mesoporous materials. The hydrophobicity test and thermal stability results confirmed the modification and conversion of silica to hydrophobic materials using alumina.","PeriodicalId":14081,"journal":{"name":"international journal of nano dimension","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2017-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79801643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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