Structural and electronic properties of medium-sized beryllium doped magnesium BeMg clusters and their anions

Broadband, Enhanced, and Antithermally Quenched Near-Infrared Phosphors via a Cosubstitution Approach

“…The sharp R-line (spin-forbidden transitions) and the peak at 740 nm (spin-allowed transitions) demonstrate the presence of Cr 3+ ions in the octahedral coordinated environment, and the peak at 930 nm can be attributed to the spinallowed transitions of Cr 3+ in tetrahedral coordination. 20 Because the PL emission mainly comes from the spin-allowed transitions of Cr 3+ ions, the spin-forbidden transitions of Cr 3+ would not be analyzed in the following discussions. Besides, by increasing the Cr 3+ content, the PL intensities of La 3 Ga 5-y GeO 14 :yCr 3+ phosphors initially increase and then decrease because of concentration quenching, 21 and the maximum intensity is obtained for y = 0.02; the sample in the inset of Figure 5c presents the strongly red-emitting light under irradiation by a 365 nm UV lamp.…”

“…Accordingly, the R-line of Cr 3+ at 685 nm covers the superband NIR luminescence emission spectra ranging from 650 to 1300 nm with two distinct luminance peaks at 740 and 930 nm (Figure S2) because the crystal system of La 3 Ga 5 GeO 14 provides one octahedral Ga 3+ site and two tetrahedral Ga 3+ sites for the Cr 3+ ions. The sharp R-line (spin-forbidden transitions) and the peak at 740 nm (spin-allowed transitions) demonstrate the presence of Cr 3+ ions in the octahedral coordinated environment, and the peak at 930 nm can be attributed to the spin-allowed transitions of Cr 3+ in tetrahedral coordination . Because the PL emission mainly comes from the spin-allowed transitions of Cr 3+ ions, the spin-forbidden transitions of Cr 3+ would not be analyzed in the following discussions.…”

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

“…A lot of studies on alkaline Earth metal magnesium clusters have been reported, in addition to usual studies of metal nanoclusters like gold, silver, and copper ( Köhn et al, 2001 ; Xia et al, 2016 ; Zhang et al, 2020 ; Zhao et al, 2021 ). This is partly because magnesium-based nanomaterials have an exceptional hydrogen storage capacity compared to ordinary materials ( Shao et al, 2012 ), and therefore, various kinds of Mg-based nanocluster materials, such as CoMg n ( Trivedi and Bandyopadhyay, 2015 ), RhMg n ( Trivedi and Bandyopadhyay, 2016 ), ScMg nanocluster ( Chen et al, 2020 ; Lyon, 2021 ), are worthy of systematic study.…”

Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca2-Doped Magnesium Ca2Mgn (n = 1–15) Clusters

“…Up to now, based on the different quantum chemistry calculations, studies on metal-doped (Be, Al, Ge, Sn, 3 d and 4 d TM atoms) and nonmetal-doped (B, C, N, O, F and Si) magnesium clusters have harvested many great achievements [ 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. More importantly, based on the CALYPSO structural searching method and DFT, the structures and electronic properties of Be-, Be 2 -, Sr 2 - and Ba 2 -atom-doped differently sized magnesium clusters have been systemically discussed by Zeng’s, Zhao’s and our groups [ 33 , 34 , 35 , 36 , 37 ]. For example, Zeng and co-workers found that BeMg 9 0 , BeMg 9 +1 and BeMg 8 −1 clusters possess relative highly stability out of the studied systems [ 33 ].…”

“…Moreover, the stability mainly originating from the σ-type covalent bond, is formed by the interaction between Be- s and Mg- p orbitals. Zhao’s group performed the structural and electronic properties of BeMg n ( n = 10–20) clusters and their anions [ 34 ]. The research concluded that the position of Be atom changes from completely encapsulated sites to surface sites after reverting to the caged magnesium motif.…”