Insight into stabilities and magnetism of EuGen (n = 1–20) nanoclusters: an assessment of electronic aromaticity

Energy gap and aromatic molecular rings

“…All the theoretical simulations were carried out by using the density functional theory (DFT) code SIESTA [21]. It is well established that the DFT method is very successful in studying different materials [22][23][24][25][26][27][28]. The optimum geometries of isolated PAH components were obtained by relaxing the PAHs until all forces on the atoms were less than 0.01 eV Å -1 (for more details, see optimized DFT isolated structures and electronic supplementary material, figure S1).…”

Cage doping of Ti, Zr, and Hf-based 13-atom nanoclusters: two sides of the same coin

“…We can also mention here some of the works of Bandyopadhyay's group. [36][37][38] Clusters of TM also raise the possibility of superatoms with a high spin ground state (by Hund's rule), or a low spin Jahn-Teller distorted ground state. 13 Competition between high-symmetry high-spin and Jahn-Teller distorted low spin states could even occur in clusters without TM, for instance Li 13 , 39 due to degenerate superatomic orbitals.…”

Structural evolution and electronic properties of cerium doped germanium anionic nanocluster CeGen− (n = 5–17): Theoretical investigation

“…The spatial structure and the stability of Ge n M ( n = 9, 10; M = Yb, Pm, and Dy) clusters were investigated by Qin et al Rare earth elements of Yb, Pm, and Dy, when doped in the pure germanium cluster, definitely enhance the stability of that cluster [29]. In a recent study, Trivedi et al employed density functional theory to elucidate the stability and magnetic property of EuGe n ( n = 1–20) [30]. Additionally, Zhang, with others, employed the DFT method to investigate the geometry growth of LuGe n q ( n = 2–14, q = 0, −1) based on the pentagonal bipyramid shapes, thereby establishing a growth pattern [31].…”