Geometrical structure and spin order of Gd13 cluster

• Published in: The Journal of chemical physics 2011-09, Vol.135 (11), p.114512-114512
• Main Authors: Yuan, H K, Chen, H, Kuang, A L, Wu, B
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.3640416

The spin-polarized generalized gradient approximation to the density-functional theory has been used to determine the lowest energy structure, electronic structure, and magnetic property of Gd(13) cluster. Our results show that the ionic bonding is combined with the covalent characteristics in stabilizing the Gd cluster. The ferrimagnetic icosahedron is found to be the lowest energy configuration, in which the centered Gd atom couples antiferromagnetically with the rest Gd atoms surrounding it. No spin non-collinear evidence has been detected in our calculations. It is identified that the local magnetic moments of Gd atom are about 8 μ(B) regardless of geometrical structure. Finally, the comprehensive electronic structure analyses show that the indirect long-range magnetic coupling between the polarized 4f is mediated by the polarization of 5d, 6s, and 6p conduction electrons, which is the typical Ruderman-Kittel-Kasuya-Yosida interactions.