Unique magnetic signature of transition metal atoms supported on benzene
Document Type
Article
Publication Date
4-21-2000
Abstract
The magnetic moments of neutral Sc, V, and Ti atoms supported on a benzene molecule are found to be substantially enhanced over their free-atom value while those of neutral Mn, Fe, and Co atoms experience a similar reduction. The magnetic moment of the neutral Cr atom, the highest (6μB) in the 3d-transition metal series, remains unchanged and that of neutral Ni is completely quenched. These results, based on density functional theory and the generalized gradient approximation, are shown to be a simple consequence of the Pauli exclusion principle. Similar calculations on positively and negatively charged 3d-metal-benzene complexes are carried out.
Publication Title
Chemical Physics Letters
Recommended Citation
Pandey, R.,
Rao, B.,
Jena, P.,
&
Newsam, J.
(2000).
Unique magnetic signature of transition metal atoms supported on benzene.
Chemical Physics Letters,
321(1-2), 142-150.
http://doi.org/10.1016/S0009-2614(00)00287-6
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/7250
