Tuning the magnetic properties of beryllium chains

In this work we explore the effect of confining beryllium chains inside carbon nanotubes. Linear Ben systems are characterized by two states originating from the presence of edge orbitals localized at the chain extremities. The two spins occupying these orbitals are, in the gas phase, antiferromagnetically coupled, with the magnetic coupling J decaying exponentially as a function of increasing length of the chain. When inserted into narrow carbon nanotubes, the linear geometry is found to be more stable than the more compact cluster conformation favored for the isolated case: the lack of space inside the cavity prevents the chain from folding. Most importantly, the presence of the surrounding nanotube not only preserves the linear structure of Ben, but affects its magnetic properties too. In particular it was found that the magnetic coupling between the ground and the first excited state can be modulated according to the nanotube diameter as well as the chain length, and our calculations suggest a possible direct relationship between these parameters and J. This behavior can be exploited to engineer a composite Ben@CNT system with the magnetic coupling tuned by construction, with interesting potential applications.