Magnetic silicon fullerene

Abstract

A metal-encapsulating silicon fullerene, Eu@Si 20 , has been predicted by density functional theory to be by far the most stable fullerene-like silicon structure. The Eu@Si 20 structure is a dodecahedron with D 2h symmetry in which the europium atom occupies the center site. The calculated results show that the europium atom has a large magnetic moment of nearly 7.0 Bohr magnetons. In addition, it was found that a stable "pearl necklace" nanowire, constructed by 10 concatenating a series of Eu@Si 20 units, with the central europium atom retains the high spin moment. The magnetic structure of the nanowire indicates potential applications in the fields of spintronics and high-density magnetic storage.

Smallest fullerene-like silicon cage stabilized by a V2 unit

“…While it is realistic to stabilize a Si 12 or Si 16 cage by doping a single metal atom, it is not easy to achieve the stabilization of a Si 20 cage in the same way because Si 20 cage is bigger, therefore, a metal must have a fairly large atomic radius in order to stabilize fullerene-like Si 20 cage with a single atom. Although it has been proposed by theoretical calculations that the dodecahedron cage Si 20 cluster can be stabilized by doping with a single metal atom, such as Zr, Ca, Sr, Ba, Pb, or Eu, [30][31][32][33] the calculations of Kumar et al 34 showed that dodecahedron Zr@Si 20 is not stable and the geometry optimization of Zr@Si 20 leads to the shrinkage of the Si 20 cage with a Si atom sticking out. Recent theoretical studies of Willand et al 35 suggested that the previously proposed dodecahedron structures of M@Si 20 are metastable only.…”

Europium-doped silicon clusters EuSi n (n = 3–11) and their anions: structures, thermochemistry, electron affinities, and magnetic moments

“…In addition to these, the structural and electronic properties of M@Si 6 (M = La, Ce, Pr, Gd, Ho, Yb, Lu) and their anions were reported by Wang et al [38,39]. The most stable geometry of Eu@Si 20 , Sm@Si 20 , Tm@Si 20 , and Gd@Si 20 − clusters was predicted to be fullerene-like silicon structure and retain significant magnetic moments in their most stable geometry [24,40].…”

“…The total magnetic moments of EuSi n /EuSi n − (n = 3-11) and the magnetic magnetic moment [19][20][21]. Instead, the electrons residing in the localized f orbitals of the rare-earth (RE) atom are to a large extent not interacting significantly with the silicon clusters and consequently give rise to often observed magnetic properties of the RE doping silicon clusters [22][23][24]. There have been some previous studies on silicon clusters.…”

Report on scipost_202011_00015v1

“…DMRG is well equipped to answer these questions and solve the Heisenberg model for even larger n, or for fullerene dimers [44]. Another system that is well-suited for DMRG is the encapsulation of magnetic rare-earth atoms by fullerenes or fullerene-like molecules [45,46], simulated by the Heisenberg model. [26].…”