title: Mg@C72 MNDO/d evaluation of the isomeric composition.
abstract: Temperature development of the relative stabilities of isomers of Mg@C72 (which has not yet been isolated) is computed using the recently introduced MNDO/d method. Four isomers originally considered for the Ca@C72 case are treated: one isolated-pentagon-rule (IPR) structure, two structures with a pair of adjacent pentagons, and one cage with a heptagon. The IPR structure comes as the lowest in MNDO/d potential energy, being rather closely followed by the two structures with a pentagon-pentagon pair. On the other hand, the structure with a heptagon is located too high in potential energy to be of any experimental significance. The entropy contributions are evaluated by the MNDO/d-based partition functions so that the relative concentrations can be treated accordingly. The computations suggest that if Mg@C72 is isolated, it should be a mixture of either two or three isomers. The prediction depends on temperature prehistory. If preparation takes place at temperatures of approximately 1000 K, two isomers should be produced. If temperatures are increased to approximately 2000 K, there will already be three isomers with significant relative concentrations. The study supplies a further interesting example of the profound role of enthalpy-entropy interplay in stabilities of isomeric fullerenic structures.
authors.affiliation: Laboratories of Computational Chemistry and Fullerene Science, Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Aichi, Japan. slanina@cochem2.tutkie.tut.ac.jp
authors.forename: Z
authors.initials: Z
authors.lastname: Slanina
authors.forename: X
authors.initials: X
authors.lastname: Zhao
authors.forename: X
authors.initials: X
authors.lastname: Grabuleda
authors.forename: M
authors.initials: M
authors.lastname: Ozawa
authors.forename: F
authors.initials: F
authors.lastname: Uhlík
authors.forename: P
authors.initials: P
authors.lastname: Ivanov
authors.forename: K
authors.initials: K
authors.lastname: Kobayashi
authors.forename: S
authors.initials: S
authors.lastname: Nagase
mesh_terms: D002244:Carbon / Q000737:chemistry*; D007536:Isomerism; D008274:Magnesium / Q000737:chemistry*; D008432:Mathematical Computing; D008958:Models, Molecular
chemical_list: D002244:Carbon; D008274:Magnesium