Theoretical studies of the lithium atom on the silicon carbide nanotubes

摘要

Based on density functional theory method, we have investigated structural, electronic, and magnetic properties of lithium (Li) atom adsorbed on silicon carbide (SiC) zigzag (9,0) and armchair (5,5) nanotubes. Effective adsorptions are found on both inner- and outer-side of the SiC nanotubes, with adsorption energies ranging from 1.03 to 1.71 eV. Interestingly, we have found that SiC nanotubes exhibit different behaviors with several Li adsorption sites. Li adsorptions on the s-Si and s-H sites of the outer surface and all the five sites of the inner surface in zigzag (9,0) nanotube emerge metallic features, whereas adsorptions on other sides of (9,0) and all sites of armchair (5,5) SiC nanotubes show semiconducting characters. The calculating results also indicate that lithium adsorptions on most sites of SiC nanotubes yield spontaneous magnetization, where net magnetic moment is 1 mu(B). Additionally, spin density of states, spin density distribution, and charge density difference are also calculated to investigate the electronic and magnetic properties of SiC nanotubes induced by Li adsorption.