Magnetic Properties of Single-Walled Carbon Nanotube Terminated by Si Atoms: A Density Functional Theory Study

作者：Sargolzaei Mahdi^*; Keshavarz Samara; Esmaeilzadeh Mahdi

来源：Journal of Computational and Theoretical Nanoscience, 2013, 10(3): 587-590.

DOI：10.1166/jctn.2013.2738

• Nanomagnetism
• Carbon Nanotube
• Density Functional Theory

We have demonstrated electronic and magnetic properties of semi-infinite single-walled carbon nanotube (SWCNT) which is terminated by silicon atoms at its one edge. Our calculations were preformed in the framework of local spin density approximation in the basis of density functional theory. It is found that the Si-terminated SWCNT shows a localized magnetic state around its silicon atoms. The desired structure would behave like a magnetic nanotweezer. We have calculated binding energies and magnetic properties of 3d transition metal single atoms when they are located on the top of Si-terminated SWCNT. Our findings on Si-terminated SWCNT suggest that these nano-complexes are potential candidates to manipulate and grasp the magnetic nanoparticles.

• 出版日期2013-3