First principles study on structural and magnetic properties of small and pure carbon clusters (C(n), n = 2 − 12)

We have demonstrated the structural and magnetic properties of small carbon clusters (C(n), n = 2 − 12) in theframework of collinear approximation using density functional theory. The calculations were performed foramorphous, linear, and ring carbon clusters using full-potential local-orbital (FPLO) method. We have obtained stablestructures, total energies, total magnetic moments, and HOMO-LUMO energy gap of these clusters. We have foundthat the amorphous carbon clusters with minimum energy are not magnetic clusters whereas their less-stableisomers with special configurations are ferromagnetic objects. Two robust magnetic moments were found for C5carbon ring and for pentagonal pyramid C6 structure.

کلیدواژه ها:

Carbon cluster ، Density functional theory ، Nanomagnetism