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Showing papers in "Chemical Physics Letters in 2018"


Journal ArticleDOI
TL;DR: In this article, the growth and structural characterization of Sb-doped SnO2 nanowires synthesized by VLS technique using X-ray diffraction, scanning electron microscopy, energy-dispersive Xray spectroscopy, XPS, and Raman spectra were reported.

84 citations


Journal ArticleDOI
TL;DR: In this article, an explicit representation of molar entropy for gaseous substances is presented, and the molar entropies can be successfully predicted by applying experimental values of only four molecular constants for the carbon monoxide, hydrogen chloride, hydrogen fluoride, deuterium fluoride and nitrogen monoxide.

83 citations


Journal ArticleDOI
TL;DR: In this paper, a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interactions in clusters and the condensed phases of water.

78 citations


Journal ArticleDOI
TL;DR: In this paper, the effects of calcined temperatures on the structural and magnetic properties of CoFe2O4 nanostructures were studied by XRD and VSM analysis and the functional groups of as prepared and calcined sample were identified by the FTIR spectra analysis.

68 citations


Journal ArticleDOI
TL;DR: In this article, the energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory, where edge passivation by oxygen and fluorine can be used to reduce the gap of hexagonal nanodots.

65 citations


Journal ArticleDOI
TL;DR: In this paper, multi-walled carbon nanotubes (MWCNTs) were used to improve the interfacial properties between carbon fiber (CF) and epoxy resin (EP) using aqueous suspension deposition method.

65 citations


Journal ArticleDOI
TL;DR: In this paper, first-principles calculations have been utilized to investigate the electronic and optical properties of GaTe monolayer and the results suggest significant guidelines for the design of optoelectronic devices that made of layered GaTe.

55 citations


Journal ArticleDOI
TL;DR: In this paper, a metal-organic framework (MOF) MIL-53(Fe) was synthesized, which is capable of activating peroxymonosulfate to achieve highly efficient rhodamine B (RhB) degradation under visible light, and shows good photocatalytic activity in a wide pH range.

53 citations


Journal ArticleDOI
Jun Shang1, Chen Tingzhen1, Wang Xianwei1, L. Y. Sun1, Qingqing Su1 
TL;DR: Sulfur-doped BiOCl (BiOCl-S) photocatalysts were synthesized using a simple and effective method in this paper, where the as-synthesized samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman scattering spectroscopy, photoluminescence (PL) spectrograph, and ultraviolet visible (UV-vis) absorption spectrographic.

52 citations


Journal ArticleDOI
TL;DR: Using density functional theory method, the authors investigated the adsorption properties of NH3 and NO2 molecules on stanene and stanane nanosheets and found that NH3 is more prominent rather than NO2.

50 citations


Journal ArticleDOI
TL;DR: In this article, the influence of ionic liquid on the conversion efficiency, incident photons to converted electrons (IPCE) and performance of fabricated solar cell was investigated using various ionic liquids.

Journal ArticleDOI
TL;DR: In this paper, a new class of excess electron compounds, alkaline-earthides, Li-1-M (M) with extremely large nonlinear optical (NLO) responses has been designed.

Journal ArticleDOI
TL;DR: In this paper, a bionic method was used to synthesize hierarchical and biomorphic porous microstructures of ZnO particles and pine cones-like composite composites for photocatalytic performance.

Journal ArticleDOI
TL;DR: In this paper, an advanced floating catalyst method was applied to fabricate carbon nanotube (CNT) aerogels at super high deposition rate for oil spill cleaning, which achieved high porosity, surface areas, and water contact angles.

Journal ArticleDOI
TL;DR: In this article, ZnO/ZnSe composites were successfully synthesized via solvothermal method and characterized by a series of experiments for investigating into their compositions, morphologies, microstructures and the activities of photocatalytic reduction of CO2.

Journal ArticleDOI
TL;DR: In this article, the metal-organic frameworks M-MOF-74 (Mg, Co or Mn) were investigated through Density Functional Theory calculations, with errors under 2%.

Journal ArticleDOI
TL;DR: In this paper, both tensile and shear strains were investigated to predict the electronic and optical properties of PtS2 monolayer and a clear red shift was observed with the increasing strain.

Journal ArticleDOI
TL;DR: In this paper, the linear and nonlinear properties of a chalcone derivative, (2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (3MPNP), have been investigated using an iterative electrostatic embedding scheme and density functional theory (DFT) methods with standard (B3LYP) and long-range corrected (CAM-B3lyP) functionals.

Journal ArticleDOI
TL;DR: In this paper, the effect of Cr and Al on the oxidation resistance of WSi2 was investigated by means of first-principles approach, and the interstice sites oxygen prefers to occupy are considered.

Journal ArticleDOI
TL;DR: In this paper, the immobilization of tetraphenylporphyrinatomanganese(III) chloride, (MnPor), onto imidazole functionalized MCM-41 with magnetite nanoparticle core was described.

Journal ArticleDOI
TL;DR: In this article, N-doped TiO2 nanoparticles deposited on reduced graphene oxide sheets were successfully prepared by a photoreduction method, and the synthesized N-TiO2/rGO composite was characterized by XRD, SERS, XPS, TEM, UV-vis DRS and PL.

Journal ArticleDOI
TL;DR: In this article, nano-SiO 2 particles and MWCNTs were used to reinforce epoxy composites and the results showed that the mechanical properties of the reinforced epoxy composite are greatly improved.

Journal ArticleDOI
TL;DR: In this paper, a simple hydrothermal method is adopted to prepare ternary Mn doped ZnO nanoparticles uniformly grafted on reduced graphene oxide (RGO) sheets.

Journal ArticleDOI
TL;DR: In this paper, using generalized gradient approximation (GGA) in accordance with the Perdew-Burke-Ernzerhof (PBE) functional, the authors studied the adsorption of three harmful gas molecules namely ammonia (NH3), nitrogen dioxide (NO2) and phosphine (PH3) on the surface of the bismuthene nanotube (BiNT).

Journal ArticleDOI
TL;DR: In this paper, the inhibition efficiency of 1,2-bis(4-chlorobenzylidene) Azine (AZI) as an inhibitor of copper corrosion was investigated.

Journal ArticleDOI
TL;DR: In this article, the lead-free double perovskite Cs 2 BiAgBr 6 was grown from supersaturated solution and the recorded low temperature (1.4 K) photoluminescence spectra demonstrate three bands.

Journal ArticleDOI
TL;DR: In this paper, the effect of moisture content on the molecular structure and bonding in the interlayer region between calcium silicate hydrate (C S H) and graphene oxide sheet functionalized by deprotonated carboxyl (COO), hydroxyl(C OH), epoxy (C O C) group is investigated.

Journal ArticleDOI
TL;DR: In this article, mesoscopic perovskite solar cells (M-PSCs) were synthesized with MAPbI3 perovsite layers as light harvesters, which were grown with one-step and two-step solution process, respectively.

Journal ArticleDOI
TL;DR: In this paper, the structure, stability, density of states and work function of toxic gases (NH3, SO2 and NO2) molecules adsorption on GeSe monolayer with point defect engineering, including Ge/Se mono-vacancy, anti-site defect, and P atom substituted defect.

Journal ArticleDOI
TL;DR: In this paper, the antimonene molecular device (AMD) was used for the first-principles study of the detection of four different explosive vapors, namely hexanitrostilbene, M-dinitrobenzene, picric acid, and 2,4,6-trinitrotoluene.