期刊
CHEMICAL PHYSICS LETTERS
卷 321, 期 1-2, 页码 142-150出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00287-6
关键词
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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 (6 mu(B)) 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. (C) 2000 Elsevier Science B.V. All rights reserved.
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