A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+).
The spectroscopic and thermodynamic properties of the molecules M@C28 (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.
Dognon
Jean-Pierre
JP
CEA/Saclay, DSM/DRECAM/SCM, 91191 Gif-sur-Yvette, France.
Clavaguéra
Carine
C
Pyykkö
Pekka
P