A theoretical ab initio approach for calculating bound states of small atoms is developed and implemented. The approach is based on finite-nuclear-mass [non-Born-Oppenheimer (non-BO)] nonrelativistic variational calculations performed with all-particle explicitly correlated Gaussian functions and includes the leading relativistic and quantum electrodynamics energy corrections determined using the non-BO wave functions. The approach is applied to determine the total and transition energies for the lowest four ^{2}S electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.2-0.3 cm^{-1}. Previously, such accuracy was achieved for three- and four-electron systems.
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http://dx.doi.org/10.1103/PhysRevLett.118.043001 | DOI Listing |
Sensors (Basel)
January 2025
Institute of NBC Defence, Beijing 102205, China.
Insufficient selectivity is a major constraint to the further development of metal oxide semiconductor (MOS) sensors for chemical warfare agents, and this paper proposed an improved scheme combining catalytic layer/gas-sensitive layer laminated structure with temperature dynamic modulation for the Mustard gas (HD) MOS sensor. Mustard gas simulant 2-Chloroethyl ethyl sulfide (2-CEES) was used as the target gas, (Pt + Pd + Rh)@AlO as the catalytic layer material, (Pt + Rh)@WO as the gas-sensitive layer material, the (Pt + Pd + Rh)@AlO/(Pt + Rh)@WO sensor was prepared, and the sensor was tested for 2-CEES and 12 battlefield environment simulation gases under temperature dynamic modulation. The results showed that the sensor only showed obvious characteristic peaks in the resistance response curves to HD under certain conditions (100-400 °C, the highest temperature was held for 1 s and the lowest temperature was held for 2 s), and its peak height reached 6.
View Article and Find Full Text PDFMicromachines (Basel)
December 2024
Department of Optometry, Faculty of Allied Health Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri Lanka.
Gas sensors play a vital role in detecting gases in the air, converting their concentrations into electrical signals for industrial, environmental, and safety applications. This study used density functional theory methods to explore the mechanism and sensitivity of a PdO-graphene composite sensor towards various gases (CO, NO, NO, HS, and Cl). All calculations, including structure, energy, and frequency optimizations, were performed using the Gaussian software with appropriate configurations and basis sets.
View Article and Find Full Text PDFSci Rep
January 2025
Faculty of Marine Engineering, Gdynia Maritime University, Morska 81-87, 81-225, Gdynia, Poland.
This paper presents the effect of environmentally friendly additives on selected parameters and microbial degradation of Marine Diesel Oil (MDO). Microbiological contamination is a serious problem in MDO and other petroleum products. For this reason, it was decided to investigate the effects of environmentally friendly additives such as silver solution and colloidal nanosilver, as well as effective liquid microorganisms and ceramic tubes with different percentages of them in diesel oil (MDO) on its selected parameters and inhibition of bacterial and fungal growth.
View Article and Find Full Text PDFNanoscale
January 2025
Department of Materials Science and Engineering, University of Crete, 700 13 Heraklion, Crete, Greece.
During the last decades, the use of innovative hybrid materials in energy storage devices has led to notable advances in the field. However, further enhancement of their electrochemical performance faces significant challenges nowadays, imposed by the materials used in the electrodes and the electrolyte. Such problems include the high solubility of both the organic and the inorganic anode components in the electrolyte as well as the limited intrinsic electronic conductivity and substantial volume variation of the materials during cycling.
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January 2025
Laboratory for Thin Film Energy Materials, Department of Materials and Environmental Technology, School of Engineering, Tallinn University of Technology, Ehitajate tee 5, Tallinn, 19086, Estonia.
NiO, a wide band gap hole-transporting material (HTM), is gaining attention in photovoltaics due to its optical transparency, chemical stability, and favourable band alignment with absorber. This study uses NiO nanoparticle-based HTM in semi-transparent SbS solar cells via a simple chemical precipitation method. We optimised NiO layer by varying precursor solution concentration and studied its impact on optical and structural properties, composition of nanoparticles and subsequent effect on the performance of semi-transparent SbS solar cell.
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