Fullerenes generated from porous structures

Ricardo Paupitz, Chad E. Junkermeier, Adri C.T. van Duin, Paulo S. Branicio

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structural properties of these molecules. Our calculations predict that these structures can be stable up to temperatures of 2500 K. The atomization energies of carbon structures are predicted to be in the range of 0.45 eV per atom to 12.11 eV per atom (values relative to the C60 fullerene), while the hexagonal boron nitride analogues have atomization energies between -0.17 eV per atom and 12.01 eV per atom (compared to the B12N12 fullerene). Due to their high porosity, these structures may be good candidates for gas storage and/or molecular encapsulation.

Original languageEnglish (US)
Pages (from-to)25515-25522
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number46
DOIs
StatePublished - Nov 5 2014

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Fullerenes
fullerenes
Atoms
atomizing
Atomization
atoms
Carbon
Molecules
Graphite
carbon
boron nitrides
Macromolecules
Encapsulation
macromolecules
Electronic properties
Molecular dynamics
Structural properties
molecules
graphene
Porosity

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Paupitz, Ricardo ; Junkermeier, Chad E. ; van Duin, Adri C.T. ; Branicio, Paulo S. / Fullerenes generated from porous structures. In: Physical Chemistry Chemical Physics. 2014 ; Vol. 16, No. 46. pp. 25515-25522.
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Paupitz, R, Junkermeier, CE, van Duin, ACT & Branicio, PS 2014, 'Fullerenes generated from porous structures', Physical Chemistry Chemical Physics, vol. 16, no. 46, pp. 25515-25522. https://doi.org/10.1039/c4cp03529a

Fullerenes generated from porous structures. / Paupitz, Ricardo; Junkermeier, Chad E.; van Duin, Adri C.T.; Branicio, Paulo S.

In: Physical Chemistry Chemical Physics, Vol. 16, No. 46, 05.11.2014, p. 25515-25522.

Research output: Contribution to journalArticle

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AU - Paupitz, Ricardo

AU - Junkermeier, Chad E.

AU - van Duin, Adri C.T.

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