Stability computations for isomers of La@C(n) (n = 72, 74, 76).
作者： Zdeněk Slanina , Filip Uhlík , Shyi-Long Lee , Ludwik Adamowicz , Takeshi Akasaka
DOI: 10.3390/MOLECULES171113146
关键词: Stability (probability) 、 Computation 、 Computational chemistry 、 Chemistry
摘要: Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) non-IPR cages. The relative isomeric production yields at high temperatures evaluated using the calculated terms, relationships to observations discussed.
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