Coexistence of Ferroelectricity and Ferromagnetism in Fullerene‐Based One‐Dimensional Chains

Abstract

One‐dimensional (1D) magnetoelectric multiferroics are promising multifunctional materials for miniaturized sensors, actuators, and memories. However, 1D materials with both ferroelectricity and ferromagnetism are quite rare. Herein, using first‐principles calculations, a series of fullerene‐based 1D chains, namely U2C@C80‐M (M = Cr, Mn, Mo, and Ru) 1D chains with both ferroelectric (FE) and ferromagnetic (FM) properties is designed. Compared to individual U2C@Ih(7)‐C80, the spontaneous polarization (Ps) in 1D chains is enhanced by about two to four times owing to the interaction between U2C@Ih(7)‐C80 fullerene and M (M = Cr, Mn, Mo, and Ru) atoms. Meanwhile, the introduction of transition metal atoms dopes electrons into U's 5f orbitals, leading to numerous intriguing magnetic properties, such as U2C@C80‐Cr and U2C@C80‐Mo as 1D ferromagnetic semiconductors, U2C@C80‐Ru as 1D ferrimagnetic (FiM) semiconductor, and U2C@C80‐Mn as 1D antiferromagnetic (AFM) semiconductor. Excitingly, it is found that magnetic ordering and electrical polarization can be modulated independently by linking different transition metal atoms. These findings not only broaden the range of 1D multiferroic materials, but also provide promising candidates for novel electronic and spintronic applications.

Two-dimensional fullerene-based monolayer materials assembled by C80 and Sc3N@C80

“…The incorporation of endohedral units into C 80 fullerene provides an extra opportunity for designing multifunctional nanodevices. 11,41–43 According to previous reports, the Sc 3 N@ I h –C 80 cluster shows great potential in various fields such as biomedicine and energy conversion. 44,45 Based on the stable C 80 -assembled monolayer phases obtained above ( i.e.…”

“…10 U 2 C@C 80 –M (M = Cr, Mn, Mo, and Ru) chains, which exhibit intrinsic multiferroic behavior, are promising one-dimensional materials for the realization of a novel multifunctional device. 11 Gd@C 82 nanoparticles have been demonstrated to trigger robust cancer immunotherapy and relieve fatty liver disease without obvious toxicity. 12,13 The 1T-MoS 2 /C 60 heterostructure is an excellent electrocatalyst for the hydrogen evolution reaction.…”

Electrode-Supported Endohedral Metallofullerenes: Insights into the Confined Internal Dynamics

“…Endohedral metallofullerenes (EMFs), which encapsulate prototypical atoms such as alkaline, transition, lanthanide, , and actinide metals, exhibit great potential for constructing single-molecule components owing to their robust structure and versatile tunability. − The presence of numerous pentagonal and hexagonal rings within the cage facilitates the existence of multiple energy minima and stable conformers, resulting in a fascinating ferroelectric switching capability. − This capacity holds significant promise for fabricating robust and high-density memory devices on the molecular scale. Nonetheless, the free motion of the encapsulated metal inside the fullerene cage, stemming from its inherent symmetrical structure, often leads to severe disorder. ,, This, in turn, hampers precision in pinpointing the exact location of the metal atom.…”

Antiferromagnetic Chromium-Doped Tin Clusters

“…Moreover, this type of cluster may be an ideal platform for studying novel physics. Endohedral transition metal (TM)-doped clusters are promising candidates 14 for AFM spintronic devices because the outer-shell cages can provide independent inert space for TM atoms. Considering that the Cr 2 dimer is the only one among all homogeneous 3d-TM dimers that exhibits AFM coupling, 15 it is therefore a good candidate for the encapsulated TM dimer.…”