查看更多>>摘要：This work utilizes the density functional theory approach to evaluate the electronic structures of ZnS nanowire/MoTe2 nanotube (ZnSNW/MoTeNT) one-dimensional (1D) van der Waals heterostructures (vdWhs) under axial strain. It is demonstrated that the ZnSNW/MoTeNT 1D vdWhs with different diameters have robust type-I band alignment (BA). Furthermore, it is discovered that type-I BA is robust under axial strain ranging from -5% to 5%. Besides, the axial strain of 3% leads to the ZnSNW/MoTeNT 1D vdWhs transitions from indirect bandgap semiconductor to direct bandgap semiconductor. According to the mentioned findings, the ZnSNW/MoTeNT 1D vdWhs have robust type-I BA even under axial strain.
查看更多>>摘要：An inorganic iodide surface passivated PbS quantum dot is prepared by one-step process for the quantum dot sensitized solar cells. The quality of PbS quantum dots has been improved and the defect-trapping of PbS quantum dots has been effectively suppressed. The TiO2/PbS photo-electrodes with iodide surface passivated PbS quantum dots by one-step process has exhibited excellent optical absorption, charge separation and charge transfer properties. With the higher open-circuit voltage and short-circuit current density value, the photovoltaic conversion efficiency of TiO2/PbS quantum dot sensitized solar cells has been enhanced from 3.59% to 4.13% with iodide surface passivated PbS quantum dots by one-step process.
查看更多>>摘要：A simple correlated wave function is proposed to study the confined hydrogen molecule. Three confinement structural forms are considered: a hard sphere, a cone, and a composite sphere-cone to simulate the effects of a structured cavity. The changes in the molecular energy, in particular the vibration, are calculated through a variational non Born-Oppenheimer approach.In a l l three cases, a steep rise in the molecule ener g y is observed. The composite sphere-cone structure is the most efficient. A compression/relaxation cycle in such a cavity, produced by the conformational molecular dynamics, augments the energy. This finding could be of interest in chemical catalysis in supramolecular cavities.
Allafchian, AlirezaVahabi, Mohammad RezaJalali, Seyed Amir HosseinMahdavi, Sahar Saeid...
7页
查看更多>>摘要：In this research, we have employed the aerial parts extract of Ferula ovina Boiss. (FOB) as an effective reducing agent for the synthesis of silver nanoparticles (AgNPs) using a green and scalable approach. The FOB species were collected from five different sites. The phytochemical constituents of five distinct FOB extracts were screened by GC-MS and the attained AgNPs were characterized by FT-IR spectroscopy, UV-vis spectroscopy, X-ray diffraction (XRD), and scanning electron microscope (SEM). The formation of the AgNPs is marked by the emergence of a surface plasmon resonance (SPR) peak at the 400 - 450 nm range for the samples. The SEM images indicate that the AgNPs are formed with spherical morphology with a mean size ranging from 15.7 to 23.86 nm. The AgNPs obtained by FOB extract exhibited effective antibacterial activity against Gram-positive Staphylococcus aureus (S. aureus) and Bacillus cereus (B. cereus) and Gram-negative Salmonella typhimurium (S. typhimurium) and Escherichia coli (E. coli) species using disk diffusion method. The results suggest that the AgNPs are primarily more active against E. coli and S. typhimurium essentially due to the cell wall structure of these Gram-negative strains.
查看更多>>摘要：The Light-Induced Excited Spin-State Trapping (LIESST) process allows tuning the electronic state of spin crossover materials from low (LS) to high spin (HS) states. The photoinduced HS state is long-lived, up to a characteristic temperature, T(LIESST), above which the system relaxes rapidly to the LS state. We study the effect of light irradiance on competing LS & nbsp;-> HS up-conversion and HS -> LS thermal relaxation on the [Fe (phen)(2)(NCS)(2)] system. Raman spectroscopy and magnetic measurements are used to investigate this phenomenon. An empiric model describes the competition between up conversion and thermal relaxation mechanisms and the stabilization of photo-stationary state towards higher temperature.
查看更多>>摘要：The dependences of the excitation and dissociation of NaI induced by a pump-probe femtosecond laser field on the pulse profile are theoretically studied. When the pulse profile is varied, the oscillation period and amplitude of wave packets remain constant, but excitation and dissociation change. The effect of pulse profiles on branching ratio decreases for long pulse widths. There is no dissociation in the far-off resonant region. The excitation and dissociation of molecules can be effectively selected by adjusting pulse profiles in the resonant region and short pulse width. These novel results are important for the molecular spectroscopy and optical control.
NSTL
Elsevier