摘要
Ruffle magnetic landscape of transition metals (TM) is a trouble of material science that makes it hard to predict properties of nanomagnets [1,2]. It is not quite clear, whether jumps in magnetic activity is the intrinsic property of TM complexes or a controversy of computational experiments. To solve this problem, isomers of Co5C5 carbide with various positions of carbon atoms on the vertices of Co5 cluster were investigated in DFT (Density Functional Theory) computer simulations. It was found that magnetic moments of the carbide isomers increased with the decreasing number of Co–C bonds. However, C-2 isomers have three Co–C bonds demonstrated distinctive magnetic states. The Co5C5 carbide system showed a discrete magnetism. It was supposed that similar magnetic arrangements take place in endohedral metallofullerenes and filled nanotubes.
Ruffle magnetic landscape of transition metals (TM) is a trouble of material science that makes it hard to predict properties of nanomagnets [1,2]. It is not quite clear, whether jumps in magnetic activity is the intrinsic property of TM complexes or a controversy of computational experiments. To solve this problem, isomers of Co5C5 carbide with various positions of carbon atoms on the vertices of Co5 cluster were investigated in DFT (Density Functional Theory) computer simulations. It was found that magnetic moments of the carbide isomers increased with the decreasing number of Co–C bonds. However, C-2 isomers have three Co–C bonds demonstrated distinctive magnetic states. The Co5C5 carbide system showed a discrete magnetism. It was supposed that similar magnetic arrangements take place in endohedral metallofullerenes and filled nanotubes.
