Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 46
Filtrar
Más filtros

Tipo del documento
Intervalo de año de publicación
1.
J Chem Phys ; 160(18)2024 May 14.
Artículo en Inglés | MEDLINE | ID: mdl-38738613

RESUMEN

Metal ion-induced water pollution is attracting increasing public attention. Perovskite quantum dots and metal-organic frameworks (MOFs), owing to their outstanding properties, hold promise as ideal probes for detecting metal ions. In this study, a composite material, MAPbBr3@PCN-221(Fe), was prepared by encapsulating MAPbBr3 quantum dots with PCN-221(Fe), demonstrating high chemical stability and good reusability. The composite material shows a sensitive fluorescence turn-on signal in the presence of silver ions. The fluorescence intensity of the composite material exhibits a linear relationship with the concentration of Ag+ in the solution, with a low detection limit of 8.68 µM. Moreover, the fluorescence signal exhibits a strong selectivity for Ag+, enabling the detection of Ag+ concentration. This fluorescence turn-on signal originates from the Ag+-bridged energy transfer from the conductive band of MAPbBr3 to the excited state of the MOF, which is directly proportional to the concentration of silver ions. Simultaneously, this finding may open up a new possibility in artificial controlled energy transfer from perovskite to MOF for future development.

2.
Phys Chem Chem Phys ; 25(37): 25734-25745, 2023 Sep 27.
Artículo en Inglés | MEDLINE | ID: mdl-37723973

RESUMEN

Photocatalysis is a potential technology to produce hydrogen peroxide with low energy consumption and no pollution. However, when using traditional photocatalysts it is hard to meet the requirements of wide visible light absorption, high carrier separation rate and sufficient active sites. Graphitic carbon nitride (g-C3N4) has great potential in the photocatalytic production of hydrogen peroxide, but its photocatalytic performance is limited by a high carrier recombination ratio. Here, we fabricated the Z-Scheme heterojunction of C3N4/Ti3C2/CdS in situ. The large specific surface area of C3N4 can provide plenty of reactive sites, and the absorption efficiency under visible light is improved with the addition of Ti3C2 and CdS. The better conductivity of Ti3C2 reduces the charge transfer resistance. With the increase of surface charge carriers, the width of the space charge region decreases and the photocurrent density increases significantly. Under visible light irradiation, the H2O2 yield of the ternary photocatalyst reaches 256 µM L-1 h-1, which is about 6 times that of pristine C3N4. After three cycles, the high photocatalytic efficiency can still be maintained. In this paper, the reaction mechanism of photocatalytic hydrogen peroxide production by the C3N4/Ti3C2/CdS composite material is proposed through an in-depth study of energy band theory, which provides a new reference for the design and preparation of high-performance materials for photocatalytic hydrogen peroxide production.

3.
J Chem Phys ; 159(20)2023 Nov 28.
Artículo en Inglés | MEDLINE | ID: mdl-37991158

RESUMEN

Two-dimensional transition metal dichalcogenides and semiconductor metal oxides have shown great potential in photocatalysis. However, their stability and efficiency need to be further improved. In this paper, porous ZnO nanorods with high specific surface area were prepared from metal-organic framework ZIF-8 by a simple hydrothermal method. A MoS2/ZnO composite was constructed by loading MoS2 onto the surface of porous ZnO nanorods. Compared with ZnO materials prepared by other methods, MoS2/ZnO prepared in this paper exhibits superior photocatalytic performance. The enhanced photocatalytic activity of the MoS2/ZnO composite can be attributed to the formation of heterojunctions and strong interaction between them, which greatly facilitate the separation of electrons and holes at the contact interface. In addition, due to the wide absorption region of the visible spectrum, MoS2 can greatly broaden the light absorption range of the material after the formation of the composite material, increase the utilization rate of visible light, and reduce the combination of electrons and holes. This study provides a new way to prepare cheap and efficient photocatalysts.

4.
Nanotechnology ; 31(8): 085601, 2019 Nov 01.
Artículo en Inglés | MEDLINE | ID: mdl-31675748

RESUMEN

In general, the preparation of Au nanoparticle clusters (NPCs) is more challenging than that of nanoparticles. The traditional multi-step method for preparing Au NPCs is time consuming and highly sensitive to the reaction conditions. Here, we report a simple and feasible method for the rapid preparation of Au NPCs (∼30 min), in which Au (III) is reduced to Au (0) by trisodium citrate, and assembled into NPCs in the presence of a trace amount of cysteine. The surface plasmon resonance peak of the Au NPCs is tunable and ranged from visible to near-IR regions by varying the content of cysteine added. The growth process of Au NPCs was monitored by dynamic light scattering, UV-vis absorption spectroscopy and transmission electron microscopy. Their elemental composition, chemical state and molecular structure of the sample surface were measured by x-ray photoelectron spectroscopy. The proposed synthesis mechanism has guiding significance for the preparation of other NPCs. Au NPCs used as surface-enhanced Raman spectroscopy substrate has a good enhancement effect because of its unique morphology.

5.
Opt Lett ; 42(9): 1712-1715, 2017 May 01.
Artículo en Inglés | MEDLINE | ID: mdl-28454142

RESUMEN

The motion of the plasmonic nano-dopant in photopolymers was monitored in situ and in real time using the surface-enhanced Raman scattering (SERS) technique. Here an Au@MBA@Ag (core-molecule-shell) nanoparticle colloid was synthesized to act as the nano-dopant and adsorbed 4-mercaptobenzoic acid (MBA) between the Au cells and Ag shells as the internal standard. The changes of the MBA signal closely reflect the motion of nanoparticles, since the MBA signal itself has time stability. Experimental data indicate that the optimized concentration of the nano-dopant can be obtained based on the peak intensity change of MBA at 1583 cm-1. This Letter provides a novel way for in situ monitoring of photophysicial and photochemical processes.

6.
J Nanosci Nanotechnol ; 17(1): 524-29, 2017 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-29629742

RESUMEN

InN thin films were prepared using reactive radio frequency sputtering on (111) Si substrates under different N2/Ar ratio. The surface morphology and optical properties of InN thin films were characterized by X-ray diffraction, atomic force microscopy, scanning electron microscope, energy dispersive spectrometer, and UV-visible-NIR spectrophotometer at room temperature. It was found that the growth rate and surface RMS roughness of InN layers all significantly decreased with the increasing of N2 content in the sputtering gas. All the InN films were wurtzite structure with the proportion of N2 increasing from 40% to 100% in the mixture gas. The highly c-axis orientation InN films could only be obtained in the composition ratios of N2 higher than 90%. The atomic percentage of N is much higher than that of In at high N2 content films, which mainly due to the chemical reaction on the surface of Si substrate. The apparent optical band gap energy is estimated at 1.83 eV. However, the InN absorption band tail is strongly influenced by the sputtering due to a change in the species of the plasma.

7.
Appl Opt ; 54(33): 9799-802, 2015 Nov 20.
Artículo en Inglés | MEDLINE | ID: mdl-26836540

RESUMEN

Al2O3 nanoparticles modified with different chemical reagents, prepared by using three chemical dispersants [high definition (HD), sodium dodecyl benzene sulfonate, and cetyl trimethyl ammonium chloride], were doped into photopolymer films in a polyvinyl alcohol/acrylamide (PVA/AA) system, respectively. A 647 nm Ar-Kr laser was used to expose and study the holographic properties of the samples. The research shows that doping Al2O3 nanoparticles into PVA/AA photopolymer film leads to different levels of improvement of the holographic characteristics. The diffraction efficiency of the sample can be raised to 93.8%, the maximum refractive index modulation increased to 2.28×10(-3), the shrinkage can be depressed to 0.8%, and the Bragg mismatch is 0.04°, while the concentration of 10 nm Al2O3 nanoparticles modified by HD dispersant is 1.02×10(-3) mol·L(-1).

8.
Nanoscale ; 16(5): 2621-2631, 2024 Feb 01.
Artículo en Inglés | MEDLINE | ID: mdl-38226862

RESUMEN

A heterojunction of CdSe quantum dots in situ grown on the perovskite CsPb2Br5 (CsPb2Br5/CdSe) for water-stable photoelectrochemical (PEC) sensing was simply synthesized using the hot-injection method. Due to the inherent built-in electric field and the matching band structure between CsPb2Br5 and CdSe, the CsPb2Br5/CdSe p-n heterojunction demonstrates enhanced photoelectrochemical properties. Accelerated interfacial charge transfer and increased electron-hole pair separation enable hydrolysis-resistant CsPb2Br5/CdSe sensors to exhibit heightened sensitivity with an ultra-low detection limit (0.0124 µM) and a wide linear range (0.4-303.9 µM) in subsequent dopamine detection. Moreover, the CsPb2Br5/CdSe sensors show excellent anti-interference ability, as well as remarkable stability and reproducibility in water solvent. It is noteworthy that this work is conducted in an aqueous environment, which provides an inspiring and convenient way for photoelectric and photoelectrocatalysis applications based on water-resistant perovskites.

9.
Zhonghua Fu Chan Ke Za Zhi ; 48(9): 676-82, 2013 Sep.
Artículo en Zh | MEDLINE | ID: mdl-24332135

RESUMEN

OBJECTIVE: To explore biological effects of up-regulated expression of transfected FOLR1 gene on SKOV3 cell lines following action by cisplatin (DDP) . METHODS: Three groups of cells originated from the same SKOV3 cell line were used in this research, including the SKOV3 cell line(blank control), the cell line transfected with lentiviral pWPI plasmid(no-load control) and the cell line transfected with FOLR1 gene via lentiviral pWPI plasmid(experimental group). Next, the mRNA and protein expression of FOLR1 gene in the three groups were detected by reverse transcription (RT) -PCR and western blot, respectively. Methyl thiazolyl tetrazolium (MTT) assay was used to analysis cells growth curve and identify their sensitivity to cisplatin, and their half inhibition concentration(IC50) values were calculated. Based on the IC50 value(3.6 µg/ml) in the experimental group, different levels of cisplatin concentration (0.5×IC50, 1×IC50, 2×IC50, respectively) were administered to the three groups of cells, and the inhibition rates, apoptosis rates as well as apoptosis proportion of each group after 24, 48, 72 hours were further recorded.Finally, the residual cisplatin concentrations in the three group cells acted successively by 1×IC50 cisplatin for 48 hours were measured by high performance liquid chromatography (HPLC) . P value less than 0.05 were defined as statistically significant. RESULTS: RT-PCR and western blot detection showed that stable mRNA and protein expression of the FOLR1 gene in the experimental group while the other two groups were not. MTT assay demonstrated that higher cell growth rate, sensitivity to cisplatin(IC50 = 3.6 µg/ml) and inhibition rate in the experimental group compared with those in the other two groups (P < 0.05) , which showed no significance in intergroup comparison(P > 0.05). Flow cytometry showed apoptosis rates among three groups increased with higher cisplatin concentrations and longer action duration in dosage-time dependent manner (P < 0.05) , and the proportion of S phase cells increased with higher cisplatin concentration in dosage-dependent manner (P < 0.05) ;for the same concentration and duration, the experimental group showed significantly different apoptosis rates and S phase cells compared with the other two groups, which demonstrated no significance in intergroup comparison (P > 0.05) . After action by cisplatin(3.6 µg/ml) for 48 hours, HPLC showed significantly higher residual cisplatin concentration (2.60 ± 0.21) µg/10(6) cell counts in experimental group than those in no-load control group (1.49 ± 0.12) µg/10(6) cell counts and blank control group(1.54 ± 0.11) µg/10(6) cell counts, respectively (P < 0.05) , and the comparison within the latter two groups showed no significance (P > 0.05). CONCLUSION: Up-regulated expression of the transfected FOLR1 gene in SKOV3 cells may be associated with higher sensitivity to cisplatin, residual cisplatin concentration and higher proportion of S phase cells, and tended to inhibit cancer cells growth and induce apoptosis.


Asunto(s)
Cisplatino , Resistencia a Antineoplásicos , Antineoplásicos/farmacología , Apoptosis/efectos de los fármacos , Línea Celular Tumoral , Cisplatino/farmacología , Resistencia a Antineoplásicos/genética , Humanos , Neoplasias Ováricas/metabolismo
10.
Sheng Wu Yi Xue Gong Cheng Xue Za Zhi ; 30(3): 641-5, 650, 2013 Jun.
Artículo en Zh | MEDLINE | ID: mdl-23865334

RESUMEN

Through this research a lentiviral vector expressing the gene of folate-binding protein-1 (FOLR1) was constructed and the corrsponding expression products were identified. Firstly, full-length of the FORL1 gene was amplified by PCR and cloned into the plasmid pWPI. Then it was further confirmed by PCR and sequencing. Secondly, after the recombinant pWPI and its helper plasmid co-transfected the virus packaging 293T cells, SKOV3 cells were infected with the virus particles and sorted by flow cytometry. Thirdly, the FOLR1 gene was detected by RT-PCR and its protein expression was detected by Western blot. Finally, the recombinant expression vector was successfully constructed, and lentiviruses were successfully packaged by the 293T cells. A great quantity of green fluorescent cells could be seen after the SKOV3 cells were effectively infected with the lentiviruses carrying the FOLR1 gene. The sorting could be done and detected by cytometrying the FORL1 gene and its stable expression by the two methods above, which laid experimental foundation for exploring its biological function in ovarian cancers.


Asunto(s)
Receptor 1 de Folato/genética , Vectores Genéticos/genética , Lentivirus/genética , Línea Celular , Línea Celular Tumoral , Clonación Molecular , Femenino , Receptor 1 de Folato/biosíntesis , Proteínas Fluorescentes Verdes/biosíntesis , Proteínas Fluorescentes Verdes/genética , Humanos , Riñón/citología , Lentivirus/metabolismo , Neoplasias Ováricas/patología , Reacción en Cadena de la Polimerasa , Proteínas Recombinantes/biosíntesis , Proteínas Recombinantes/genética , Transfección
11.
ACS Nano ; 17(5): 4790-4799, 2023 Mar 14.
Artículo en Inglés | MEDLINE | ID: mdl-36779886

RESUMEN

Copper-based nanomaterials are compelling for high-efficient, low-cost electrocatalytic CO2 reduction reaction (CO2RR) due to their exotic electronic and structural properties. However, controllable preparation of copper-based two-dimensional (2D) materials with abundant catalytically active sites, that guarantee high CO2RR performance, remains challenging, especially on a large scale. Here, an in situ vertical growth of scalable metallic 2D Cu2Te nanosheet arrays on commercial copper foils is demonstrated for efficient CO2-to-CH4 electrocatalysis. The edge-oriented growth of Cu2Te nanosheets with tunable sizes and thicknesses is facilely attained by a two-step process of chemical etching and chemical vapor deposition. These active sites abounding on highly exposed edges of Cu2Te nanosheets greatly promote the electroreduction of CO2 into CH4 at a potential as low as -0.4 V (versus the reversible hydrogen electrode), while suppressing hydrogen evolution reaction. When a flow cell is employed to accelerate the mass transfer, the faradaic efficiency reaches ∼63% at an applied current density of 300 mA cm-2. These findings will provide great possibilities for developing scalable, energy-efficient Cu-based CO2RR electrocatalysts.

12.
Biomedicines ; 11(7)2023 Jun 24.
Artículo en Inglés | MEDLINE | ID: mdl-37509451

RESUMEN

Osteoarthritis (OA) is a major public and animal health challenge with significant economic consequences. Cartilage degradation plays a critical role in the initiation and progression of degenerative joint diseases, such as OA. Mesenchymal stem cells (MSCs) have become increasingly popular in the field of cartilage regeneration due to their promising results. The objective of this preclinical study was to evaluate the regenerative effects of mesenchymal stem cells (MSCs) in the repair of knee cartilage defects using a porcine model. Seven healthy LYD breed white pigs, aged 9-10 weeks and weighing approximately 20 ± 3 kg, were used in the experimental protocol. Full-thickness defects measuring 8 mm in diameter and 5 mm in depth were induced in the lateral femoral condyle of the posterior limbs in both knee joints using a sterile puncture technique while the knee was maximally flexed. Following a 1-week induction phase, the pig treatment groups received a 0.3 million/kg MSC transplant into the damaged knee region, while the placebo group received a control solution as a treatment. Magnetic resonance imaging (MRI), computerized tomography (CT), visual macroscopic examination, histological analysis, and cytokine concentration analysis were used to assess cartilage regeneration. The findings revealed that human adipose-derived mesenchymal stem cells (hADSCs) were more effective in repairing cartilage than pig umbilical cord-derived mesenchymal stem cells (pUCMSCs). These results suggest that MSC-based treatments hold promise as a treatment option for cartilage repair, which aid in the treatment of OA. However, further studies with larger sample sizes and longer follow-up periods are required to fully demonstrate the safety and efficacy of these therapies in both animals and humans.

13.
Phys Chem Chem Phys ; 14(19): 6849-55, 2012 May 21.
Artículo en Inglés | MEDLINE | ID: mdl-22476081

RESUMEN

Coupled-cluster calculations including non-iterative effects of triple excitations (CCSD(T)) have been made with correlation-consistent basis sets to study a range of properties of Ag3, Ag3(-), and Ag3(+). The methodology was tested on atomic and diatomic silver systems. The accuracy achieved for these systems suggests that predictive-quality results can be expected for the triatomic systems. Properties of the triatomic systems studied include structures and energies of ground and excited states (bent and linear geometries), dissociation energies, ionization energies, and vertical electron detachment energies. In the absence of experimental structural data, the present calculated data serve as reliable predictions. The calculated dissociation energies are near the middle of the experimental range (253 ± 13 kJ mol(-1)). The calculated ionization energies clearly favor the lower of the two experimental measurements (i.e. 5.66 eV). Our calculated vertical electron detachment energies of linear Ag3(-) match the observed photoelectron data fairly well. Overall the higher levels of theory used in the present study achieve consistent accuracy for a range of properties. In contrast, some prior density-functional theory studies provide good results for certain properties, but are lacking in accuracy for others. Another feature of the present study is that it has not been necessary to empirically correct results on the triatomic systems because of known deficiencies in the results on atomic and diatomic systems. The majority of prior wave function-based studies cannot make this claim.

14.
J Phys Chem A ; 115(31): 8682-90, 2011 Aug 11.
Artículo en Inglés | MEDLINE | ID: mdl-21707074

RESUMEN

For the first time, a theoretical study has been performed on the prototypical decathio[10]circulene (C(20)S(10)) species, which is an analogue of the novel octathio[8]circulene "Sulflower" molecule (C(16)S(8)). Examinations of the singlet and triplet states of C(20)S(10) were made at the B3LYP/6-311G(d) level. Local minima of C(2) and C(s) symmetry were found for the lowest singlet and triplet states, respectively. The stability of C(20)S(10) was assessed by calculating the ΔH°(f) of C(16)S(8) and C(20)S(10) and the ΔH(o) for their decomposition into C(2)S units. Frontier molecular orbital plots show that structural adjacent steric factors along with the twist and strain orientations of C(20)S(10) do not disturb the aromatic π-delocalizing effects. In fact, C(20)S(10) maintains the same p(z) HOMO character as C(16)S(8). These similarities are further verified by density-of-states characterization. Calculated infrared spectra of C(16)S(8) and C(20)S(10) show broad similarities. Molecular electrostatic potential results reveal that eight of the peripheral sulfur atoms are the most electronegative atoms in the molecule, while the interior ten-membered ring exhibits virtually no electronegativity.

15.
Appl Opt ; 50(17): 2793-8, 2011 Jun 10.
Artículo en Inglés | MEDLINE | ID: mdl-21673785

RESUMEN

Slightly off-axis interferometry for microscopy has been performed, where the dc term of the interferogram is suppressed by the object wave in another wavelength. One wavelength of the laser beam (red light) is used to generate the slightly off-axis interferogram, while the second wavelength (blue light) is employed to measure the transmittance of the specimen. Both the red light and blue light are recorded simultaneously by a color CCD camera and can be separated without cross talk via the red-green-blue components. The dc term of the slightly off-axis interferogram of red light is suppressed with the object wave of blue light. As a consequence, the requirement on the off-axis angle between the object and reference waves is relaxed as well as the requirement on the resolving power of CCD camera.

16.
J Phys Chem A ; 114(37): 10197-201, 2010 Sep 23.
Artículo en Inglés | MEDLINE | ID: mdl-20722435

RESUMEN

Coupled-cluster calculations with extended basis sets that include noniterative connected triple excitations (CCSD(T)) have been used to study the FOOOF isomer of F(2)O(3). Second-order Moller-Plessett perturbation theory (MP2) and density-functional theory (B3LYP functional) calculations have also been performed for comparison. Two local minima of similar energy, namely, conformers of C(2) and C(s) symmetry have been located. Structures, harmonic vibrational frequencies, and standard enthalpies and free energies of formation have been calculated. The calculated bond lengths of F(2)O(3) are more characteristic of those in F(2)O and a "normal" peroxide than the unusual bond lengths in F(2)O(2). Both conformers have equal F-O and O-O bond lengths, contrary to a recent suggestion of an unsymmetrical structure. The harmonic vibrational frequencies can aid possible identification of gaseous F(2)O(3). The calculated Δ(f)H° and Δ(f)G° are 110 and 173 kJ mol(-1), respectively. These values are based on extrapolation of CCSD(T) results with augmented triple- and quadruple-ζ basis sets and are expected to be within chemical accuracy (i.e., 1 kcal mol(-1) or 4 kJ mol(-1)). F(2)O(3) is calculated to be stable to decomposition to either FO + FOO or F(2) + O(3), but unstable to decomposition to its elements, to F(2)O(2) + (1)/(2)O(2), and to F(2)O + O(2).


Asunto(s)
Óxido Ferrosoférrico/química , Simulación de Dinámica Molecular , Teoría Cuántica , Estructura Molecular , Termodinámica
17.
J Phys Chem A ; 114(35): 9554-69, 2010 Sep 09.
Artículo en Inglés | MEDLINE | ID: mdl-20712371

RESUMEN

A theoretical comparative study of a series of five- and six-coordinate iron porphyrins, FeP(L) and FeP(L)(O(2)), has been carried out using DFT methods, where P = porphine and L = imidazole (Im), 1-methylimidazole (1-MeIm), 2-methylimidazole (2-MeIm), 1,2-dimethylimidazole (1,2-Me(2)Im), 4-ethylimidazole (4-EtIm), or histidine (His). Two ligated "picket-fence" iron porphyrins, FeTpivPP(2-MeIm) and FeTpivPP(2-MeIm)(O(2)), were also included in the study for comparison. A number of density functionals were employed in the computations to obtain reliable results. The performance of functionals and basis set effects were investigated in detail on FeP, FeP(Im), and FeP(Im)(O(2)), for which certain experimental information is available and there are some previous calculations in the literature for comparison. Many subtle distinctions in the effects of the different imidazole ligands on the structures and energetics of the deoxy- and oxy iron porphyrins are revealed. While FeP(2-MeIm) is identified to be high spin (S = 2), the ground state of FeP(1-MeIm) may be an admixture of a high-spin (S = 2) and an intermediate-spin (S = 1) state. The ground state of FeP(L)(O(2)) may be different with different L. A weaker Fe-L bond more likely leads to an open-shell singlet ground state for the oxy complex. The 2-methyl group in 2-MeIm, which increases steric contact between the ligand and the porphyrinato skeleton, weakens the Fe-O(2) bond, and thus iron porphyrins with 2-MeIm mimic T-state (low affinity) hemoglobin. The calculated FeP(2-MeIm)-O(2) bonding energy is comparable to the FeTpivPP(2-MeIm)-O(2) one, in agreement with the fact that the picket-fence iron porphyrin binds O(2) with affinity similar to that of myoglobin but different from the result obtained by the CPMD scheme. Im and 4-EtIm closely resemble His, the biologically axial base, and so future computations on hemoprotein models can be simplified safely by using Im.


Asunto(s)
Imidazoles/química , Hierro/química , Metaloporfirinas/química , Simulación por Computador , Ligandos , Modelos Moleculares , Estructura Molecular
18.
J Phys Chem A ; 114(48): 12701-8, 2010 Dec 09.
Artículo en Inglés | MEDLINE | ID: mdl-21062075

RESUMEN

DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters (Ag(n), Au(n), n = 12-120) whose structures are of cigar-type. Pentagonal Ag(n) clusters with n = 49-121 and hexagonal Au(n) clusters with n = 14-74 were also calculated for comparison. Metal-metal distances, binding energies per atom, ionization potentials, and electron affinities were determined, and their trends with cluster size were examined. The TDDFT calculated excitation energies and oscillator strengths were fit by a Lorentz line shape modification, which gives rise to the simulated absorption spectra. The significant features of the experimental spectra for actual silver and gold nanorod particles are well reproduced by the calculations on the clusters. The calculated spectral patterns are also in agreement with previous theoretical results on different-type Ag(n) clusters. Many differences in the calculated properties are found between the Ag(n) and Au(n) clusters, which can be explained by relativistic effects.


Asunto(s)
Oro/química , Nanotubos/química , Teoría Cuántica , Plata/química , Modelos Moleculares , Estructura Molecular , Fenómenos Ópticos , Tamaño de la Partícula , Propiedades de Superficie
19.
J Phys Chem A ; 113(10): 1886-91, 2009 Mar 12.
Artículo en Inglés | MEDLINE | ID: mdl-19175301

RESUMEN

Ab initio theoretical calculations have been used to study the influence of phosphorus substituents, Y, on the tautomerism between the vinylphosphine XP(H)C(CH(3))=CH(2) and the phosphaalkene XP=C(CH(3))(2) (X = H, F, Cl, Br, OH, and Ar(F); Ar(F) = 2,6-(CF(3))(2)C(6)H(3)) and on the acidity of the aforementioned vinylphosphine. The stabilization of the phosphaalkene and the increased acidity of the vinylphosphine by Ar(F) are possible factors in the successful synthesis of certain isolable phosphaalkenes. In this work, the properties of Ar(F) are assessed theoretically. Density functional theory using the B3LYP functional has been used for all substituents. In addition, coupled-cluster singles and doubles with noniterative triples (CCSD(T)) has been used for X = H, F, Cl, Br, and OH. The phosphaalkene is favored over the vinylphosphine for all substituents, with F having the strongest stabilizing effect. Cl, Br, and OH have stronger stabilizing effects than Ar(F). In contrast, the most acidic vinylphosphine is that with Ar(F). To aid in the interpretation and analysis of future experimental work, CCSD(T) calculations were used to provide structures and vibrational frequencies for the series XP=C(CH(3))(2) (X = H, F, Cl, Br). The influence of the substituent on geometries and C=P and X-P stretching frequencies was examined, and comparisons were made with the CH(2)=PX series.

20.
Nanoscale Res Lett ; 14(1): 148, 2019 Apr 29.
Artículo en Inglés | MEDLINE | ID: mdl-31037471

RESUMEN

Fabrication of hybrid nanostructures with complex morphologies and high photocatalytic activity is a difficult challenge because these particles require extremely high preparation skills and are not always practical. Here, hierarchical flower-like Au@CdS-CdS nanoparticles (Au@CdS-CdS nanoflowers) have been synthesized using a stepwise method. The Au@CdS-CdS nanoflowers are consisted of Au core, CdS shell, and CdS nanorods. The UV-Vis absorption range of the Au@CdS-CdS nanoflowers reaches up to 850 nm which covers the whole visible range (400-760 nm). Photoinduced charge transfer property of Au@CdS-CdS nanoflowers was demonstrated using photoluminescence (PL) spectroscopy. Compared to CdS counterparts and Au@CdS counterparts, Au@CdS-CdS nanoflowers demonstrated the highest photocatalytic degradation rate under irradiation of λ = 400-780 nm and λ = 600-780 nm, respectively. Based on structure and morphology analyses, we have proposed a possible formation mechanism of the hybrid nanostructure which can be used to guide the design of other metal-semiconductor nanostructures with complex morphologies.

SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA