The Effect of U Atom Adsorption on the Structural, Electronic and Magnetic Properties of Single-Walled Carbon Nanotubes

We investigate the structural, electronic and magnetic properties of three types of single-walled carbon nanotubes (SWNTs, zigzag, armchair and chiral) with adsorption of a uranium (U) atom using density-functional theories. Structural analysis shows that the site on the top of the hexagonal ring is the most stable for the U atom adsorption on all the three types of SWNTs. Upon adsorption, chemical bonds are formed between C atoms and the U adatom, and the latter acts as a donor, resulting in a change of energy bands and increases the Fermi level of SWNTs. Interestingly, upon absorption of nonmagnetic U element, all types of the SWNTs become magnetic, and the induced magnetization is mainly contributed by the U adatom’s 6d and 5f orbitals, which may be useful for carbon-based spintronic applications.