Physisorption of N2 on graphene platelets: An Ab initio study

Lyuben Zhechkov, Thomas Heine, Gotthard Seifert

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N2 is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol-1, depending on PAH size, shape and adsorption position, is calculated using Møller-Plesset perturbation theory. A value of 17.7 kJ mol-1 is obtained by extrapolation to infinite graphene. Hence, N2 is physisorbed 2-3 times stronger than H 2 on PAHs.

Original languageEnglish
Pages (from-to)1375-1382
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number6
DOIs
Publication statusPublished - 2006 May 1

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All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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