Stability issues in computational screening of carbon nanostructures: illustrations on La endohedrals

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz, Takeshi Akasaka, Shigeru Nagase, Xing Lu

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Three important stability problems frequently met in calculations of carbon nanostructures are outlined. The three relative-stability issues concern: isomeric carbon clusters, non-isomeric metallofullerenes differing in the number of the encapsulated metal atom yet placed in still isomeric carbon cages, and monometallofullerenes with different metals encapsulated in one selected carbon cage. The related computational approaches are illustrated with endohedrals based on La and its congeners located in (Formula presented.), (Formula presented.) and (Formula presented.) cages, both IPR (isolated-pentagon rule) and non-IPR ones, evaluated using various DFT treatments. It is also concluded that among the La congeners, Ac can produce the second best encapsulation energy, just after La.

Original languageEnglish (US)
Pages (from-to)1472-1479
Number of pages8
JournalMolecular Simulation
Volume43
Issue number17
DOIs
StatePublished - Nov 22 2017

Fingerprint

Nanostructures
Screening
Cage
Carbon
screening
congeners
Pentagon
carbon
Metals
Carbon clusters
Encapsulation
Relative Stability
Discrete Fourier transforms
metals
Atoms
Energy
atoms
energy

Keywords

  • Ac@
  • Gibbs-energy stability evaluations
  • La-based metallofullerenes
  • La2@
  • La2@
  • La@
  • La@
  • stability islands

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Stability issues in computational screening of carbon nanostructures : illustrations on La endohedrals. / Slanina, Zdeněk; Uhlík, Filip; Adamowicz, Ludwik; Akasaka, Takeshi; Nagase, Shigeru; Lu, Xing.

In: Molecular Simulation, Vol. 43, No. 17, 22.11.2017, p. 1472-1479.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Adamowicz, Ludwik ; Akasaka, Takeshi ; Nagase, Shigeru ; Lu, Xing. / Stability issues in computational screening of carbon nanostructures : illustrations on La endohedrals. In: Molecular Simulation. 2017 ; Vol. 43, No. 17. pp. 1472-1479.
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