First principles study on structural and magnetic properties of small and pure carbon clusters (Cn, n = 2 - 12)
محورهای موضوعی : Journal of Theoretical and Applied PhysicsMahdi Afshar 1 , Mahboobeh Babaei 2 , Amir Hossein Kordbacheh 3
1 - Department of Physics, Iran University of Science and Technology
2 - Department of Physics, Iran University of Science and Technology
3 - Department of Physics, Iran University of Science and Technology
کلید واژه: Carbon cluster, Density functional theory, Nanomagnetism,
چکیده مقاله :
AbstractWe have demonstrated the structural and magnetic properties of small carbon clusters (Cn,n = 2 - 12) in the framework of collinear approximation using density functional theory. The calculations were performed for amorphous, linear, and ring carbon clusters using full-potential local-orbital (FPLO) method. We have obtained stable structures, total energies, total magnetic moments, and HOMO-LUMO energy gap of these clusters. We have found that the amorphous carbon clusters with minimum energy are not magnetic clusters whereas their less-stable isomers with special configurations are ferromagnetic objects. Two robust magnetic moments were found for C5 carbon ring (6µB) and for pentagonal pyramid C6 structure (4µB).
