Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations.

CONTEXT: Hydrogen fluoride (HF) is extensively present in environmental and industrial pollutants. It may harm the health of humans and animals. This work evaluated the adsorption of an (HF)n linear chain (n = 1, 2, 3, and 4) onto an AlP nanocage through ab initio calculations for the evaluation of its performance in sensing and monitoring (HF)n within aqueous and gaseous media. METHODS: The present work adopted density functional theory (DFT) at the 6-311 G (d, p) basis set to analyze (HF)n linear chain adsorption onto AlP nanocages with the B3LYP functional. This paper examined the adsorption energy, configuration optimization, work function, and charge transfer. In addition, the contributions of the HF linear chain size to electronic properties and adsorption energy were measured. The dimer form of HF on the surface of AlP nanocages was found to have the highest stability based on the adsorption energy values. Once (HF)n was adsorbed onto the nanocage, the HOMO-LUMO energy gap experienced a large reduction from 3.87 to 3.03 eV, enhancing electrical conductivity. In addition, AlP nanocages may serve in the sensing of (HF)n under multiple environmental pollutants.

Effective connectivity in brain networks estimated using EEG signals is altered in children with ADHD.

This study presents a methodology developed for estimating effective connectivity in brain networks (BNs) using multichannel scalp EEG recordings. The methodology uses transfer entropy as an information transfer measure to detect pair-wise directed information transfer between EEG signals within δ, θ, α, ß and γ-bands. The developed methodology is then used to study the properties of directed BNs in children with attention-deficit hyperactivity disorder (ADHD) and compare them with that of the healthy controls using both statistical and receiver operating characteristic (ROC) analyses. The results indicate that directed information transfer between scalp EEG electrodes in the ADHD subjects differs significantly compared to the healthy ones. The results of the statistical and ROC analyses of frequency-specific graph measures demonstrate their highly discriminative ability between the two groups. Specifically, the graph measures extracted from the estimated directed BNs in the ß-band show the highest discrimination between the ADHD and control groups. These findings are in line with the fact that ß-band reflects active concentration, motor activity, and anxious mental states. The reported results show that the developed methodology has the capacity to be used for investigating patterns of directed BNs in neuropsychiatric disorders.