Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 131, Issue 1, Pages 238-243Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja806811p
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- international program of the Ecole Polytechnique (Palaiseau, France)
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The spectroscopic and thermodynamic properties of the molecules M@C-28 (M = Ce, Th, Pa+, U2+, Pu4+) are calculated using density functional theory. The systems have considerable energetic stability. It is shown that the actinide cases can be classified as 32-electron systems, using the bonding s-, p-, d-, and f-type orbitals of the central metal. The rest of the valence molecular orbitals have purely carbon character.
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