Title :
Magnetism of Fe@C20, Fe@C20H20, and Fe2@C30
Author :
Jo, Chulsu ; Lee, J.I.
Author_Institution :
Dept. of Phys., Inha Univ., Incheon, South Korea
Abstract :
The structural ability and magnetism of Fe@C20, Fe@C20H20, and Fe2@C30 are studied using ab initio calculations. The binding energy and magnetic moment are obtained by solving the Kohn-Sham equations with localized orbital basis set. The values of the binding energy of each encapsulated Fe atom and Fe dimer are then used to calculate their chemical stability. The effects of the carbon encapsulation on the chemical stability and magnetic moment of the atom and dimer are investigated.
Keywords :
ab initio calculations; binding energy; chemical structure; electronic density of states; encapsulation; ferromagnetic materials; fullerenes; iron; iron compounds; magnetic moments; metal clusters; C20H20; C30; Fe2; Kohn-Sham equations; ab initio calculations; binding energy; carbon encapsulation; chemical stability; localized orbital basis set; magnetic moment; magnetism; structural ability; Chemical technology; Iron; Magnetic moments; Poles and towers; Stability;
Conference_Titel :
Magnetics Conference, 2005. INTERMAG Asia 2005. Digests of the IEEE International
Print_ISBN :
0-7803-9009-1
DOI :
10.1109/INTMAG.2005.1463958
