Ab initio study of mechanical properties of the Fe4-carbon nanotube complexes

摘要

The systems of filling or adsorbing carbon nanotubes (CNTs) with magnetic elements, such as iron, nickel and cobalt, can be considered as potential candidates for use in spin polarized nanodevices or magnetic storage materials [1, 2]. However, little attention has been paid to the influence of the nanosize clusters on the mechanical properties of CNTs. In this paper, we choose the complex of Fe4 cluster and single walled carbon nanotubes (SWCNTs) as a model system of metal cluster-SWCNT complexes, and investigate the structural and mechanical properties of the Fe4 cluster adsorbing inside and outside SWCNTs with various chiralities by first-principles calculations.