Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Abstract

Rare earth elements have high chemical reactivity, and doping them into semiconductor clusters can induce novel physicochemical properties. The study of the physicochemical mechanisms of interaction between rare earth and...

Conversion of Carbon Dioxide into a Series of CBxOy– Compounds Mediated by LaB3,4O2– Anions: Synergy of the Electron Transfer and Lewis Pair Mechanisms to Construct B–C Bonds

“…The isomers of various clusters are initially searched through the ABCluster program. , Among the 20 tested methods, PBE0 − gives the most reasonable prediction of La–B, La–C, La–O, B–C, B–O, and OCO bonds, as listed in Table S1. PBE0 is widely suitable for lanthanide metals. − The present study includes the dispersion correction (DFT-D3) . The 6-311+G* basis set , is used for the C and O atoms, and aug-cc-PVTZ , is employed for the B atom; the Stuttgart-type relativistic effective core potential basis with 28 core electrons (Stuttgart RSC ECP/ANO) is applied to the La atom. , The possible spin multiplicities are also considered, and all of the reported energies (Δ H 0 K in eV) are corrected with zero-point vibrations.…”

Electronic Structure, Aromaticity, and Magnetism of Minimum-Sized Regular Dodecahedral Endohedral Metallofullerenes Encapsulating Rare Earth Atoms

“…The structures of a series of minimally EMFs encapsulating rare earth atom REC 20 clusters (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) have been optimized using density functional theory (DFT). DFT calculations use the PBE0 functional, which has successfully predicted the structure of silicon-based and germanium-based clusters doped with lanthanide rare earth atoms of various sizes. − The optimization of the structures of REC 20 clusters has been divided into two steps. The larger scalar Stuttgart relativistic effective core potential basis set (ECP10MDF for Sc; ECP28MWB for Y; ECP46MWB , for La; ECP48MWB for Ce and Pr; ECP50MWB for Nd and Pm; ECP52MWB for Sm and Eu; ECP54MWB for Gd) is chosen for rare earth atoms, and the 6-31g(d,p) , basis set was selected for C during the first optimized process.…”