Endohedral Fullerene Fe@C28 Adsorbed on Au(111) Surface as a High-Efficiency Spin Filter: A Theoretical Study

Abstract

We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green’s function techniques. Fe@C28 tends to adsorb on the bridge sites in the manner of C–C bonds, and the spin-resolved transmission spectra of Fe@C28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C28 are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that Fe@C28 with a large magnetic moment has potential applications in molecular spintronics.

The impact of Fe atom on the spin-filter and spin thermoelectric properties of Au-Fe@C20-Au monomer and dimer systems

“…This amount of SFE has been obtained in other work including 23 . Though these SP values in the Fermi energy make molecules promising structure in spintronics, this value is low in comparison with the spin-filters obtained in other works 21,22,59 . On the other hand, it is possible to achieve a higher SFE by increasing the length of the molecule.…”

“…Also they had calculated the spin polarization (SP) as a function of gate voltage. A theoretical study on the adsorption and the spin transport properties of Fe@C 28 was reported by Xu et al 21 using spin DFT and NEGF techniques. Caliskan had investigated the SP of partial density of states (PDOS) and current–voltage characteristics of N@C 20 22 and X@C 70 (X = B, N) 23 attached to Au electrodes.…”

Electronic Transport Study of Bistable Cr@C28 Single Molecule Device for High-Density Data Storage Applications

“…the gold substrate. For the initial guess distances between the fullerenes and the gold substrate we refer to the work reported in [24]. The first configurations we relax, that we call "geometries A", are reported in Fig.…”

Энергетический Спектр И Спектр Оптического Поглощения Фуллерена C-=sub=-26-=/Sub=- В Модели Хаббарда

“…Фуллерены C n с n < 60 относятся к так называемому классу малых фуллеренов. В настоящее время большое число исследований посвящено изучению свойств малых фуллеренов: С 20 [2,3], С 24 [4,5], С 28 [6,7], С 36 [8,9]. Одним из малых фуллеренов является фуллерен С 26 , существование которого экспериментально было подтверждено в ряде работ [10,11].…”