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 intr...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.展开更多
The attempt to study magnetism in (n,m) chiral space of single-walled carbon nanotubes (SWNTs) with embedded metal cluster is presented. Co13 metallic cluster inside zigzag and chiral single-walled nanotubes was inves...The attempt to study magnetism in (n,m) chiral space of single-walled carbon nanotubes (SWNTs) with embedded metal cluster is presented. Co13 metallic cluster inside zigzag and chiral single-walled nanotubes was investigated using density functional theory (DFT). Magnetic properties of the endohedral nanotubes with the various chiral index (n,m) were characterized by calculation of the total spin magnetic moment (S). The dependence of S on the chiral symmetry of nanotubes, as well as the orientation of Co13 cluster within nanotubes was found. Longitudinal orientation of icosahedral Co13 cluster was preferable for magnetization in general. However, it was shown that the magnetic landscape M = f(n,m) of endohedral nanotubes is very complex and sharp.展开更多
文摘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.
文摘The attempt to study magnetism in (n,m) chiral space of single-walled carbon nanotubes (SWNTs) with embedded metal cluster is presented. Co13 metallic cluster inside zigzag and chiral single-walled nanotubes was investigated using density functional theory (DFT). Magnetic properties of the endohedral nanotubes with the various chiral index (n,m) were characterized by calculation of the total spin magnetic moment (S). The dependence of S on the chiral symmetry of nanotubes, as well as the orientation of Co13 cluster within nanotubes was found. Longitudinal orientation of icosahedral Co13 cluster was preferable for magnetization in general. However, it was shown that the magnetic landscape M = f(n,m) of endohedral nanotubes is very complex and sharp.
