Journal
CHEMISTRYSELECT
Volume 1, Issue 10, Pages 2405-2408Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/slct.201600525
Keywords
Fullerene; Isolate pentagon rule; Stone-Wales defect; Noble gases; Energy decomposition analysis
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Funding
- Red Tematica de Fisicoquimica Teorica
- Spanish-FEDER MINECO [CTQ2013-44303-P, CTQ2014-51912-REDC]
- Fundacion BBVA
- Conacyt
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While many fullerenes obeying the isolated pentagon rule (IPR) are experimentally known, isomers which violate this rule may become accessible via endohedral encapsulation of a guest molecule. Density functional theory computations predict a lower energy of non-IPR endohedral noble gas fullerenes over IPR analogues, specifically when C-60 encapsulates a Xe dimerl So, the guest defines the shape of the carbon fullerene.
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