The structures and electronic properties of Lan and LanO (n=2–12) clusters

Ionization Energies and Ground-State Structures of Neutral Lan (n = 2–14) Clusters: A Combined Experimental and Theoretical Investigation

“…It is worth noting that for the lanthanum clusters, our calculated IEs are always underestimated than the experimental values for all sizes except La 7 . This has been the case for Y n clusters calculated by Yuan et al and also for La n clusters calculated by Yang et al As was discussed by Yuan et al, this had been observed for many other transition metal clusters as well, such as V n and Sn n to name a few. It is understood from previous theoretical studies that the choice of the basis set and exchange correlation functional play a strong role in determining the electronic structure and IE of transition metal clusters.…”

“…The agreement between the theoretical and experimental VIEs is fair in the size range of n = 2–8, with the theoretical values being lesser by 0.2–0.4 eV, with the exception of n = 7, where the agreement is excellent, and then for n = 9–10, theoretical values are even lower by 0.5–0.7 eV. Yang et al also calculated VIEs of La n ( n = 2–12) clusters, depicting similar size evolution; however, their values are significantly lower than our calculated values for all sizes and do not compare well with the experimental values. The experimental VIEs follow the theoretical trend of size evolution to some extent: a sharp decrease of VIE from 4.9 to 4.5 eV from n = 2–4 and a decrease of VIE from n = 8–10, although more gradual; however, the values remain practically the same from n = 3 to 8 and then drop to 4.1 eV and remain the same for n = 11–14.…”

“…The low-lying geometric isomers of small lanthanum clusters in the size range of 2–10 atoms were studied previously by the DFT methods. ,, Zhang and Shen discussed in detail that there were plenty of low-lying geometric isomers whose energies were very close to the ground-state energies. Furthermore, the La atom possessing an open d-shell electronic configuration leads to a large number of spin isomers.…”

“…Lyalin et al explored the stable structure and magnetism of small lanthanum clusters using DFT-based ab initio methods. Later, Yang et al also theoretically studied La n and La n O ( n = 2–12) clusters at the CCSD­(T) level. Anion clusters, La n – ( n = 1, 3–7), with a focus on La 3 /La 3 – , were investigated by Ivanov et al .…”

Monoxides of small terbium clusters: A density functional theory investigation

“…Furthermore, the lowlying structures analogous to other lanthanide oxide clusters and TM oxide clusters are chosen as the possible candidates. 28,[58][59][60][61][62][63] The single determinant scheme of the ground state is usually an inadequate approximation to the magnetic system with sizeable magnetic moment. Generally, we find that the energy differences among different low-lying isomers of a given cluster (more than 0.2 eV) are often larger than the values among different spin arrangements of a given structure (less than 0.2 eV).…”