Geometric and electronic structures of new endohedral fullerenes: Eu@C72

Abstract

The geometric and electronic structures of rare earth metallofullerenes Eu@C72 were investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric optimization revealed that the most favorable endohedral site for Eu is off-center along the C2 axis on the sigma(v) plane pointing to the (5, 5) bond at the fusion of two pentagons. Calculations for electronic structures show that two 6s electrons in Eu transfer to the lowest-unoccupied-molecular orbitals of C72 while 4f electrons remain in Eu.

Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers

“…However, another issue is a possibility of kinetic control of the formation process, including a catalytic enhancement [ 55 , 56 ]. The study nevertheless expands the family of isomeric metallofullerene systems [ 57 , 58 , 59 , 60 ] for which the Gibbs-energy treatment produces an encouraging agreement with available observations, and, thus, other C -based endohedrals [ 17 , 18 , 61 , 62 ] should in future be treated with the present or even higher approaches too.…”

Molecular structures of Pr@C72 and Pr@C72(C6H3Cl2): a combined experimental–theoretical investigation

“…As discussed above, aer encapsulating a Pr atom into the C 72 cage, the resulting Pr@C 2 (10612)-C 72 is predicted as the most thermodynamically stable isomer, followed by the non-IPR structure Pr@C 2v (11188)-C 72 with a relative energy of only 0.62 kcal mol À1 (Table S5 †). This situation is similar to analogues with different metals M (M ¼ La, 10,[73][74][75] Ca, 76,77 Eu, 78 Yb 72 ) from the available DFT computations, as listed in Table 2.…”

Theoretical study on monometallic cyanide cluster fullerenes YCN@C72

“…In the case of M@C 72 (M=Ca, Eu, Sr, Yb) EMFs, only two electrons are available for transfer. Theoretical studies suggest that the main isomer is non‐IPR M@C 2v (11188)‐C 72 …”