Mg@C₇₄ isomers: Calculated relative concentrations and comparison with Ca@C₇₄

Abstract

Computations for two C74‐based endohedrals, Mg@C74 and Ca@C74, are presented. A set of four different C74 cages is considered, namely one isomer with isolated pentagons and three with pentagon–pentagon junctions. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs‐energy based evaluations of the production abundances for different metallofullerenes including saturated metal pressures into consideration. The predicted amount of Mg@C74 is about 5 orders of magnitude smaller than that of Ca@C74 for temperatures 1500–2000 K. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

“…For the first memory concept, the otherwise low potential barriers for a three-dimensional rotational motion of encapsulates in the cages [ 46 , 47 ] could be restricted by an additional cage derivatization [ 41 ]. Obviously, a further accumulation of knowledge on endohedral properties is needed, both computed [ 48 , 49 , 50 , 51 , 52 , 53 ] and observed [ 54 , 55 , 56 ], before such applications can be truly explored.…”

Th-Based Endohedral Metallofullerenes: Anomalous Metal Position and Significant Metal-Cage Covalent Interactions with the Involvement of Th 5f Orbitals

“…As important members of the EMFs family, the mono-EMFs M@ D 3 h (14246)-C 74 (M = Be, − Mg, ,, Ca, ,− Sr, ,,,, Ba, ,,,,− La, − Pr, Sm, , Eu, , Yb, ,,, U) have been extensively investigated. The early combined single-crystal XRD and theoretical studies on Ba@ D 3 h (14246)-C 74 elucidated that the Ba atom is off-centered and toward the [6,6] double bond on one C 2 axis of cage, and the similar on-axis position was reported for most of above metals.…”

Computations on three isomers of La@C74

“…One can introduce a simplification, namely, a presumption that the reaction metal pressure is actually close to the respective saturated pressure p X,sat . With this presumption, we deal with a special case -clustering under saturation conditions [42][43][44]. As far as we deal with a metallofullerene series with one common carbon cage, we can avoid the C n pressure in our considerations and what remains is the combined p X,sat K X@Cn,p term:…”