Breaking the Isolated Pentagon Rule by Encapsulating Xe2 in C60: The Guest Defines the Shape of the Host

Said Jalife; Sukanta Mondal; José Luis Cabellos; Sudip Pan; Miguel Ángel Méndez-Rojas; Israel Fernández; Gernot Frenking; Gabriel Merino

doi:10.1002/slct.201600525

Breaking the Isolated Pentagon Rule by Encapsulating Xe₂ in C₆₀: The Guest Defines the Shape of the Host

Said Jalife, Sukanta Mondal, José Luis Cabellos, Sudip Pan, Miguel Ángel Méndez-Rojas, Israel Fernández, Gernot Frenking, Gabriel Merino

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

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 C₆₀ encapsulates a Xe dimer! So, the guest defines the shape of the carbon fullerene.

Original language	English
Pages (from-to)	2405-2408
Number of pages	4
Journal	ChemistrySelect
Volume	1
Issue number	10
DOIs	https://doi.org/10.1002/slct.201600525
State	Published - 1 Jul 2016
Externally published	Yes

Keywords

Energy decomposition analysis
Fullerene
Isolate pentagon rule
Noble gases
Stone-Wales defect

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10.1002/slct.201600525

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abstract = "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 C60 encapsulates a Xe dimer! So, the guest defines the shape of the carbon fullerene.",

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AU - Jalife, Said

AU - Mondal, Sukanta

AU - Cabellos, José Luis

AU - Pan, Sudip

AU - Méndez-Rojas, Miguel Ángel

AU - Fernández, Israel

AU - Frenking, Gernot

AU - Merino, Gabriel

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N2 - 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 C60 encapsulates a Xe dimer! So, the guest defines the shape of the carbon fullerene.

AB - 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 C60 encapsulates a Xe dimer! So, the guest defines the shape of the carbon fullerene.

KW - Energy decomposition analysis

KW - Fullerene

KW - Isolate pentagon rule

KW - Noble gases

KW - Stone-Wales defect

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Breaking the Isolated Pentagon Rule by Encapsulating Xe₂ in C₆₀: The Guest Defines the Shape of the Host

Abstract

Keywords

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