U C sub(28): the electronic structure induced by the 32-electron principle

First principles calculations show that the neutral U C sub(28) has a (cage) super(2) ground state with T sub(d) symmetry instead of the long believed (5f) super(1)(cage) super(1) ground state with D sub(2) symmetry. Its 34 valence electrons preferentially obey the 32-electron principle which fills...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-09, Vol.17 (36), p.23308-23311
Main Authors: Dai, Xing, Gao, Yang, Jiang, Wanrun, Lei, Yanyu, Wang, Zhigang
Format: Article
Language:English
Subjects:
Cage
Electronic structure
Electronics
Ground state
Mathematical analysis
Physical chemistry
Symmetry
Uranium
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:First principles calculations show that the neutral U C sub(28) has a (cage) super(2) ground state with T sub(d) symmetry instead of the long believed (5f) super(1)(cage) super(1) ground state with D sub(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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp04127a