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J Mol Model ; 28(9): 263, 2022 Aug 20.
Artigo em Inglês | MEDLINE | ID: mdl-35986179


In a recent paper, Molaei et al. (J Mol Model 27:181-188, 2021) studied the H[Formula: see text]S gas adsorption on transition metal (TM) doped phosphorene monolayer using the density functional theory. They claimed that Ti-, V-, Fe- and Sc-doped phosphorene systems are more favorable than the other doped systems. Their electronic calculations showed that they did not consider spin-polarized calculations for TM doped structures. Here, we present all spin-polarized electronic calculations based on generalized gradient approximation (GGA) and GGA plus Hubbard correction (GGA+U). Our results reveal that doped systems are magnetic and thus spin-polarized effect must be considered in these structures.

Sci Rep ; 12(1): 9672, 2022 Jun 11.
Artigo em Inglês | MEDLINE | ID: mdl-35690637


A fast response time (0.1 s) magnetic field sensor has been demonstrated utilizing a photonic crystal fiber with nano-size air holes infiltrated with polyethylene glycol based magnetic fluid. The effect of magnetic nanoparticles concentration in the fluid on the magneto-optical sensor performance and its dependence under varying magnetic-field loads was investigated in detail. In particular, the sensor response was analytically modelled with a Langevin function with a good fit (R[Formula: see text]0.996). A threshold sensing point as low as 20 gauss was recorded and a detection range of 0-350 gauss was demonstrated by means of optical transmission measurements. The experimental results were validated by theory using a waveguide light transmission model fed by finite-element method simulations of the principal guided modes in the infiltrated fiber sensor. The simple interrogation scheme, high sensitivity and quick response time makes the proposed hybrid fiber-optic magneto-fluidic probe a promising platform for novel biochemical sensing applications.