Design of Lanthanide Single-Chain Magnets Based on Tubular Segment Clusters

This is the authors' abstract. We don't add key points for this paper.

One-dimensional (1D) atomic chains that exhibit large magnetic anisotropy are highly relevant to spintronic applications. Such 1D magnetic systems have usually been produced by atom/molecular assembling on solid surfaces or by coordination polymers. Here, we demonstrate an alternative approach for the formation of a confined ferromagnetic holmium (Ho) atom chain, which is composed of repeating units of the tubular Ho doped boron (B) cluster HoB 20 . The tubular HoB 20 is discovered by the global structural search of a series of small-sized boron clusters doped by a single Ho atom (HoB n, n = 12, 14, 16, 18, 20) using ab initio calculations. Electronic analysis reveals that the individual HoB 20 cluster is stabilized by the double σ + π aromaticity. Extending the tubular structure results in a single Ho atom chain being confined inside a boron nanotube, which shows ferromagnetic behaviors and a large magnetic anisotropy of more than 40 meV/atom. Our findings indicate that the magnetic lanthanide chain is a promising candidate for high-density magnetic information storage.