Issue 36, 2015

U@C28: the electronic structure induced by the 32-electron principle

Abstract

First principles calculations show that the neutral U@C28 has a (cage)2 ground state with Td symmetry instead of the long believed (5f)1(cage)1 ground state with D2 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.

Graphical abstract: U@C28: the electronic structure induced by the 32-electron principle

Supplementary files

Article information

Article type
Communication
Submitted
15 Jul 2015
Accepted
10 Aug 2015
First published
13 Aug 2015

Phys. Chem. Chem. Phys., 2015,17, 23308-23311

Author version available

U@C28: the electronic structure induced by the 32-electron principle

X. Dai, Y. Gao, W. Jiang, Y. Lei and Z. Wang, Phys. Chem. Chem. Phys., 2015, 17, 23308 DOI: 10.1039/C5CP04127A

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