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

الموضوعات : Journal of Theoretical and Applied Physics

Mahdi 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

تاريخ التأكيد : 09 الإثنين , صفر, 1436 تاريخ الإصدار : 09 الإثنين , صفر, 1436

الکلمات المفتاحية: Carbon cluster, Density functional theory, Nanomagnetism,

ملخص المقالة :

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).