Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109790
Abstract: Abstract We present a combined experimental and theoretical study to understand the structure and electronic and optical properties of CaMoO4:xTb3+ (x = 1 mol%, 2 mol%, and 4 mol%) microspheres. The microspheres were prepared by ultrasonic spray pyrolysis and characterized… read more here.
Keywords: electronic states; excited electronic; mol; spectroscopy ... See more keywords
A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27185829
Abstract: Highly unsaturated chain molecules are interesting due to their potential application as nanowires and occurrence in interstellar space. Here, we focus on predicting the electronic spectra of polyynic nitriles HC2m+1N (m = 0–13) and dinitriles… read more here.
Keywords: dft study; electronic states; excited electronic; states cyanopolyynes ... See more keywords