Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers
نویسندگان
چکیده
منابع مشابه
Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers.
Relative concentrations of six isomeric Eu@C 72 -one based on the IPR C 72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon-pentagon junction (symmetries C 2 and C 2 v ), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon-pentagon fusions-are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the tw...
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ژورنال
عنوان ژورنال: Molecules
سال: 2017
ISSN: 1420-3049
DOI: 10.3390/molecules22071053