Stability computations for isomers of La@C(n) (n = 72, 74, 76).
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Molecules
دوره 17 11 شماره
صفحات -
تاریخ انتشار 2012