Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research

Abstract

Density functional theory calculations based on magnetic and energetic stability criteria were performed to study a series of yttrium-doped lithium neutral clusters. A relativistic approximation was employed to properly describe the energy and multiplicity of the given clusters’ fundamental states. The interaction of the 4d-Y atomic orbitals with the sp-Li states had an important role in the magnetic and energetic behavior of the selected systems. The spin density was concentrated over the yttrium atom regardless of the size of the cluster. Li 7 Y is a new stable superatom due to its enhanced magnetic properties.

On the energetic and magnetic stability of neutral and charged lithium clusters doped with one and two yttrium atoms

“…S8(b) (ESI†). Our results coincide with the trend of the exchange-splitting values reported at the BP86/ZORA/def2-TZVP level for the YLi n clusters for n = 1–8 26 and n = 9–13, 27 except for n = 10 to n = 11, where a decrease of the exchange-splitting value was reported, while we have obtained an increase. Concerning to the magnitude of the values, except for the values that are zero, the only value that matches a little is for the YLi 13 case, where 0.100 eV has been reported and we have obtained 0.106 eV.…”

“…It is important to say that the definition of exchange-splitting in the ref. 26 and 27 was different, since it involves the higher energy orbitals, and not the lower energy orbital as in our case. In spite of this, a generalized correlation was obtained between the evolution of the exchange-splitting values and that of the magnetic moments, as in our case for the YLi n clusters ( n = 1–24).…”

“…31 This corroborates our results at the level of theory in our DFT calculations with the deMon2k code. 21 On the other hand, we tested the coordinates that we used in our calculations, suggested by AUTOMATON, 35,36 but at the level of reference theory 26 with Orca, finding that our coordinates give similar energies in Hartrees in the first two decimal digits. For multiplicity 3, our coordinates give an energy 0.063% higher.…”

“…Finally, it is important to emphasize that our study allowed us to identify the YLi 7 structure with a magnetic moment of 3 and not 5 as it was reported. 26…”

“…For this purpose, the neutral clusters have the form YLi n ( n = 1–24) and Y 2 Li n ( n = 1–12), and the charged clusters are described as YLi n + ( n = 1–24) and Y 2 Li n + ( n = 1–12). Where we will consider again the case where n runs from 1 to 13 in the neutral clusters in order to compare the previous results 26,27 with the theoretical methodology of the present study. For the generation of the starting geometries, the AUTOMATON code 35,36 will be used, which has given good results in the search for the global minimum of the potential energy surface (PES) associated with different atomic systems.…”