Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 36, Pages 23308-23311Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp04127a
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Funding
- National Science Foundation of China [11374004]
- Science and Technology Development Program of Jilin Province of China [20150519021JH]
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First principles calculations show that the neutral U@C-28 has a (cage)(2) ground state with T-d symmetry instead of the long believed (5f)(1)(cage)(1) ground state with D-2 symmetry. Its 34 valence electrons preferentially obey the 32-electron principle which fills all the s-, p-, d-, and f-type valence shells of the uranium atom. The remaining two valence electrons cannot break the electronic configuration and thus are located on the cage.
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