title: Stability computations for isomers of La@C(n) (n = 72, 74, 76).
abstract: Density-functional theory calculations are presented for low-energy La@C₇₂, La@C₇₄ and La@C₇₆ isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
authors.affiliation: Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. zdenek@ims.ac.jp
authors.forename: Zdeněk
authors.initials: Z
authors.lastname: Slanina
authors.forename: Filip
authors.initials: F
authors.lastname: Uhlík
authors.forename: Shyi-Long
authors.initials: SL
authors.lastname: Lee
authors.forename: Ludwik
authors.initials: L
authors.lastname: Adamowicz
authors.forename: Takeshi
authors.initials: T
authors.lastname: Akasaka
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D037741:Fullerenes